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

C17H25F2N5O2 — CID 66575928

IUPAC2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCC(F)(F)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C17H25F2N5O2/c18-17(19)6-4-10(5-7-17)23-16-21-9-13(14(20)26)15(24-16)22-11-2-1-3-12(25)8-11/h9-12,25H,1-8H2,(H2,20,26)(H2,21,22,23,24)/t11-,12+/m1/s1
InChIKeyRGWCNYGFYBRYNK-NEPJUHHUSA-N
MW369.42 g/mol
LogP2.28
Rot. Bonds5

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

2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide (PubChem CID 66575928) has the molecular formula C17H25F2N5O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
PubChem CID66575928
Molecular FormulaC17H25F2N5O2
Molecular Weight369.42 g/mol
Exact Mass369.20
IUPAC Name2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCC(F)(F)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C17H25F2N5O2/c18-17(19)6-4-10(5-7-17)23-16-21-9-13(14(20)26)15(24-16)22-11-2-1-3-12(25)8-11/h9-12,25H,1-8H2,(H2,20,26)(H2,21,22,23,24)/t11-,12+/m1/s1
InChIKeyRGWCNYGFYBRYNK-NEPJUHHUSA-N
XLogP2.28
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.28
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-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide (CID 66575928) is 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide is NC(=O)c1cnc(NC2CCC(F)(F)CC2)nc1N[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide?
The InChIKey is RGWCNYGFYBRYNK-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H25F2N5O2/c18-17(19)6-4-10(5-7-17)23-16-21-9-13(14(20)26)15(24-16)22-11-2-1-3-12(25)8-11/h9-12,25H,1-8H2,(H2,20,26)(H2,21,22,23,24)/t11-,12+/m1/s1.
What are the key properties of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide?
2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 2.28, 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-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 66575928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).