2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide

C18H27F2N5O2 — CID 71237692

IUPAC2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCC(F)(F)CC2)nc1N[C@@H]1CCCC[C@H](O)C1
InChIInChI=1S/C18H27F2N5O2/c19-18(20)7-5-11(6-8-18)24-17-22-10-14(15(21)27)16(25-17)23-12-3-1-2-4-13(26)9-12/h10-13,26H,1-9H2,(H2,21,27)(H2,22,23,24,25)/t12-,13+/m1/s1
InChIKeyBZPYYQMCKDZCRV-OLZOCXBDSA-N
MW383.44 g/mol
LogP2.67
Rot. Bonds5

About 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide

2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide (PubChem CID 71237692) has the molecular formula C18H27F2N5O2 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide
PubChem CID71237692
Molecular FormulaC18H27F2N5O2
Molecular Weight383.44 g/mol
Exact Mass383.21
IUPAC Name2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCC(F)(F)CC2)nc1N[C@@H]1CCCC[C@H](O)C1
InChIInChI=1S/C18H27F2N5O2/c19-18(20)7-5-11(6-8-18)24-17-22-10-14(15(21)27)16(25-17)23-12-3-1-2-4-13(26)9-12/h10-13,26H,1-9H2,(H2,21,27)(H2,22,23,24,25)/t12-,13+/m1/s1
InChIKeyBZPYYQMCKDZCRV-OLZOCXBDSA-N
XLogP2.67
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide (CID 71237692) is 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide is NC(=O)c1cnc(NC2CCC(F)(F)CC2)nc1N[C@@H]1CCCC[C@H](O)C1.
What is the InChIKey of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide?
The InChIKey is BZPYYQMCKDZCRV-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H27F2N5O2/c19-18(20)7-5-11(6-8-18)24-17-22-10-14(15(21)27)16(25-17)23-12-3-1-2-4-13(26)9-12/h10-13,26H,1-9H2,(H2,21,27)(H2,22,23,24,25)/t12-,13+/m1/s1.
What are the key properties of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide?
2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide has a molecular weight of 383.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71237692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).