7-hydroxy-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;19-methyl-3-propan-2-yl-7-pyrimidin-2-yloxy-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpyrimidine

C₅₅H₅₂N₁₂O₄ — CID 159311764

About 7-hydroxy-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;19-methyl-3-propan-2-yl-7-pyrimidin-2-yloxy-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpyrimidine

7-hydroxy-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;19-methyl-3-propan-2-yl-7-pyrimidin-2-yloxy-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpyrimidine (PubChem CID 159311764) has the molecular formula C₅₅H₅₂N₁₂O₄ and a molecular weight of 945.10 g/mol. Its IUPAC name is 7-hydroxy-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;19-methyl-3-propan-2-yl-7-pyrimidin-2-yloxy-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpyrimidine.

Molecular Properties

• Compound Name: 7-hydroxy-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;19-methyl-3-propan-2-yl-7-pyrimidin-2-yloxy-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpyrimidine
• PubChem CID: 159311764
• Molecular Formula: C₅₅H₅₂N₁₂O₄
• Molecular Weight: 945.10 g/mol
• Exact Mass: 944.42
• IUPAC Name: 7-hydroxy-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;19-methyl-3-propan-2-yl-7-pyrimidin-2-yloxy-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpyrimidine
• SMILES: CC(C)n1c2ccc(O)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.CC(C)n1c2ccc(Oc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.Cc1ncccn1
• InChI: InChI=1S/C27H24N6O2.C23H22N4O2.C5H6N2/c1-14(2)33-21-8-5-15(35-27-28-9-4-10-29-27)11-17(21)23-18-12-30-26(34)24(18)22-16(25(23)33)6-7-20-19(22)13-32(3)31-20;1-11(2)27-18-7-4-12(28)8-14(18)20-15-9-24-23(29)21(15)19-13(22(20)27)5-6-17-16(19)10-26(3)25-17;1-5-6-3-2-4-7-5/h4-5,8-11,13-14H,6-7,12H2,1-3H3,(H,30,34);4,7-8,10-11,28H,5-6,9H2,1-3H3,(H,24,29);2-4H,1H3
• InChIKey: LCQHEOZSPLTMCI-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 184.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.10
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;19-methyl-3-propan-2-yl-7-pyrimidin-2-yloxy-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpyrimidine?

The IUPAC name of 7-hydroxy-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;19-methyl-3-propan-2-yl-7-pyrimidin-2-yloxy-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpyrimidine (CID 159311764) is 7-hydroxy-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;19-methyl-3-propan-2-yl-7-pyrimidin-2-yloxy-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpyrimidine.

What is the SMILES notation for 7-hydroxy-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;19-methyl-3-propan-2-yl-7-pyrimidin-2-yloxy-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpyrimidine?

The canonical SMILES for 7-hydroxy-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;19-methyl-3-propan-2-yl-7-pyrimidin-2-yloxy-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpyrimidine is CC(C)n1c2ccc(O)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.CC(C)n1c2ccc(Oc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.Cc1ncccn1.

What is the InChIKey of 7-hydroxy-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;19-methyl-3-propan-2-yl-7-pyrimidin-2-yloxy-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpyrimidine?

The InChIKey is LCQHEOZSPLTMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2.C23H22N4O2.C5H6N2/c1-14(2)33-21-8-5-15(35-27-28-9-4-10-29-27)11-17(21)23-18-12-30-26(34)24(18)22-16(25(23)33)6-7-20-19(22)13-32(3)31-20;1-11(2)27-18-7-4-12(28)8-14(18)20-15-9-24-23(29)21(15)19-13(22(20)27)5-6-17-16(19)10-26(3)25-17;1-5-6-3-2-4-7-5/h4-5,8-11,13-14H,6-7,12H2,1-3H3,(H,30,34);4,7-8,10-11,28H,5-6,9H2,1-3H3,(H,24,29);2-4H,1H3.

What are the key properties of 7-hydroxy-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;19-methyl-3-propan-2-yl-7-pyrimidin-2-yloxy-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpyrimidine?

7-hydroxy-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;19-methyl-3-propan-2-yl-7-pyrimidin-2-yloxy-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpyrimidine has a molecular weight of 945.10 g/mol, XLogP of 9.31, 4 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;19-methyl-3-propan-2-yl-7-pyrimidin-2-yloxy-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpyrimidine is sourced from PubChem (CID 159311764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159311764 — identifiers, structure, computed properties (public domain)

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