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

C18H27F2N5O2 — CID 71237091

IUPAC4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESCOC1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCCC(F)(F)C3)n2)CC1
InChIInChI=1S/C18H27F2N5O2/c1-27-13-6-4-11(5-7-13)24-17-22-10-14(15(21)26)16(25-17)23-12-3-2-8-18(19,20)9-12/h10-13H,2-9H2,1H3,(H2,21,26)(H2,22,23,24,25)/t11?,12-,13?/m1/s1
InChIKeyFPNKHBPOWMRBSM-OTTFEQOBSA-N
MW383.44 g/mol
LogP2.93
Rot. Bonds6

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

4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide (PubChem CID 71237091) has the molecular formula C18H27F2N5O2 and a molecular weight of 383.44 g/mol. Its IUPAC name is 4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
PubChem CID71237091
Molecular FormulaC18H27F2N5O2
Molecular Weight383.44 g/mol
Exact Mass383.21
IUPAC Name4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESCOC1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCCC(F)(F)C3)n2)CC1
InChIInChI=1S/C18H27F2N5O2/c1-27-13-6-4-11(5-7-13)24-17-22-10-14(15(21)26)16(25-17)23-12-3-2-8-18(19,20)9-12/h10-13H,2-9H2,1H3,(H2,21,26)(H2,22,23,24,25)/t11?,12-,13?/m1/s1
InChIKeyFPNKHBPOWMRBSM-OTTFEQOBSA-N
XLogP2.93
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide (CID 71237091) is 4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide is COC1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCCC(F)(F)C3)n2)CC1.
What is the InChIKey of 4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide?
The InChIKey is FPNKHBPOWMRBSM-OTTFEQOBSA-N. The full InChI is InChI=1S/C18H27F2N5O2/c1-27-13-6-4-11(5-7-13)24-17-22-10-14(15(21)26)16(25-17)23-12-3-2-8-18(19,20)9-12/h10-13H,2-9H2,1H3,(H2,21,26)(H2,22,23,24,25)/t11?,12-,13?/m1/s1.
What are the key properties of 4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide?
4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide has a molecular weight of 383.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-3,3-difluorocyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71237091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).