19-methyl-3-(2-methylpropyl)-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-octaene-12,14-dione

C28H24N6O3 — CID 11340842

IUPAC19-methyl-3-(2-methylpropyl)-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-octaene-12,14-dione
SMILESCC(C)Cn1c2ccc(Oc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3=O
InChIInChI=1S/C28H24N6O3/c1-14(2)12-34-20-8-5-15(37-28-29-9-4-10-30-28)11-17(20)22-24-23(26(35)31-27(24)36)21-16(25(22)34)6-7-19-18(21)13-33(3)32-19/h4-5,8-11,13-14H,6-7,12H2,1-3H3,(H,31,35,36)
InChIKeyXCZKXKGTBNUKQN-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.42
Rot. Bonds4

About 19-methyl-3-(2-methylpropyl)-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-octaene-12,14-dione

19-methyl-3-(2-methylpropyl)-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-octaene-12,14-dione (PubChem CID 11340842) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 19-methyl-3-(2-methylpropyl)-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-octaene-12,14-dione.

Molecular Properties

Compound Name19-methyl-3-(2-methylpropyl)-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-octaene-12,14-dione
PubChem CID11340842
Molecular FormulaC28H24N6O3
Molecular Weight492.54 g/mol
Exact Mass492.19
IUPAC Name19-methyl-3-(2-methylpropyl)-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-octaene-12,14-dione
SMILESCC(C)Cn1c2ccc(Oc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3=O
InChIInChI=1S/C28H24N6O3/c1-14(2)12-34-20-8-5-15(37-28-29-9-4-10-30-28)11-17(20)22-24-23(26(35)31-27(24)36)21-16(25(22)34)6-7-19-18(21)13-33(3)32-19/h4-5,8-11,13-14H,6-7,12H2,1-3H3,(H,31,35,36)
InChIKeyXCZKXKGTBNUKQN-UHFFFAOYSA-N
XLogP4.42
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-3-(2-methylpropyl)-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-octaene-12,14-dione?
The IUPAC name of 19-methyl-3-(2-methylpropyl)-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-octaene-12,14-dione (CID 11340842) is 19-methyl-3-(2-methylpropyl)-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-octaene-12,14-dione.
What is the SMILES notation for 19-methyl-3-(2-methylpropyl)-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-octaene-12,14-dione?
The canonical SMILES for 19-methyl-3-(2-methylpropyl)-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-octaene-12,14-dione is CC(C)Cn1c2ccc(Oc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3=O.
What is the InChIKey of 19-methyl-3-(2-methylpropyl)-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-octaene-12,14-dione?
The InChIKey is XCZKXKGTBNUKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-14(2)12-34-20-8-5-15(37-28-29-9-4-10-30-28)11-17(20)22-24-23(26(35)31-27(24)36)21-16(25(22)34)6-7-19-18(21)13-33(3)32-19/h4-5,8-11,13-14H,6-7,12H2,1-3H3,(H,31,35,36).
What are the key properties of 19-methyl-3-(2-methylpropyl)-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-octaene-12,14-dione?
19-methyl-3-(2-methylpropyl)-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-octaene-12,14-dione has a molecular weight of 492.54 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-3-(2-methylpropyl)-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-octaene-12,14-dione is sourced from PubChem (CID 11340842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).