4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H29ClF6N4O6 — CID 155827354

About 4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827354) has the molecular formula C21H29ClF6N4O6 and a molecular weight of 582.93 g/mol. Its IUPAC name is 4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827354
• Molecular Formula: C21H29ClF6N4O6
• Molecular Weight: 582.93 g/mol
• Exact Mass: 582.17
• IUPAC Name: 4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cnc(NC[C@H]2CC[C@@]3(COCCN(C(C)C)C3)O2)nc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27ClN4O2.2C2HF3O2/c1-12(2)22-6-7-23-11-17(10-22)5-4-14(24-17)9-20-16-19-8-13(3)15(18)21-16;2*3-2(4,5)1(6)7/h8,12,14H,4-7,9-11H2,1-3H3,(H,19,20,21);2*(H,6,7)/t14-,17-;;/m1../s1
• InChIKey: XNVZFIRGYKUMOI-LVVRIOTCSA-N
• XLogP: 3.78
• TPSA: 134.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.93
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155827354) is 4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(NC[C@H]2CC[C@@]3(COCCN(C(C)C)C3)O2)nc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XNVZFIRGYKUMOI-LVVRIOTCSA-N. The full InChI is InChI=1S/C17H27ClN4O2.2C2HF3O2/c1-12(2)22-6-7-23-11-17(10-22)5-4-14(24-17)9-20-16-19-8-13(3)15(18)21-16;2*3-2(4,5)1(6)7/h8,12,14H,4-7,9-11H2,1-3H3,(H,19,20,21);2*(H,6,7)/t14-,17-;;/m1../s1.

What are the key properties of 4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 582.93 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).