2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide

C17H23F2N5O2 — CID 130206496

IUPAC2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCC(F)(F)CC2)nc1NC1=CCC[C@H](O)C1
InChIInChI=1S/C17H23F2N5O2/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/h2,9-10,12,25H,1,3-8H2,(H2,20,26)(H2,21,22,23,24)/t12-/m0/s1
InChIKeyDOLSZJGEJCKJSL-LBPRGKRZSA-N
MW367.40 g/mol
LogP2.41
Rot. Bonds5

About 2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide

2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide (PubChem CID 130206496) has the molecular formula C17H23F2N5O2 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide
PubChem CID130206496
Molecular FormulaC17H23F2N5O2
Molecular Weight367.40 g/mol
Exact Mass367.18
IUPAC Name2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCC(F)(F)CC2)nc1NC1=CCC[C@H](O)C1
InChIInChI=1S/C17H23F2N5O2/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/h2,9-10,12,25H,1,3-8H2,(H2,20,26)(H2,21,22,23,24)/t12-/m0/s1
InChIKeyDOLSZJGEJCKJSL-LBPRGKRZSA-N
XLogP2.41
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 71242345
2-(cyclohexylamino)-4-(cyclopentylamino)pyrimidine-5-carboxamide
CID 71237540
4-(1-bicyclo[1.1.1]pentanylamino)-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 70982438
2-(cyclohexylamino)-4-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 71242271
4-[[(1R)-1-cyclopropylethyl]amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237412
2-[(4-aminocyclohexyl)amino]-4-anilinopyrimidine-5-carboxamide
CID 66576399
2-[(4-methoxycyclohexyl)amino]-4-[[(2S)-3-methylbutan-2-yl]amino]pyrimidine-5-carboxamide
CID 71237470
4-[(3-ethylcyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71244293
2-[(4-hydroxycyclohexyl)amino]-4-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide
CID 71237270
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 78044372
2-[(4-hydroxycyclohexyl)amino]-4-(2-methylpentan-2-ylamino)pyrimidine-5-carboxamide
CID 71238055
4-(1-bicyclo[1.1.1]pentanylamino)-2-[(4-cyclopropyloxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71238025

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide (CID 130206496) is 2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide is NC(=O)c1cnc(NC2CCC(F)(F)CC2)nc1NC1=CCC[C@H](O)C1.
What is the InChIKey of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is DOLSZJGEJCKJSL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23F2N5O2/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/h2,9-10,12,25H,1,3-8H2,(H2,20,26)(H2,21,22,23,24)/t12-/m0/s1.
What are the key properties of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide?
2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 367.40 g/mol, XLogP of 2.41, 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-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 130206496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).