4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile

C19H29N5O2 — CID 135290946

IUPAC4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile
SMILESCOC1CCC(Nc2ncc(C#N)c(NC3CCC[C@](C)(O)C3)n2)CC1
InChIInChI=1S/C19H29N5O2/c1-19(25)9-3-4-15(10-19)22-17-13(11-20)12-21-18(24-17)23-14-5-7-16(26-2)8-6-14/h12,14-16,25H,3-10H2,1-2H3,(H2,21,22,23,24)/t14?,15?,16?,19-/m0/s1
InChIKeyZQEZTPAFUIRFBC-MHLNYNPLSA-N
MW359.47 g/mol
LogP2.82
Rot. Bonds5

About 4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile

4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile (PubChem CID 135290946) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile
PubChem CID135290946
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile
SMILESCOC1CCC(Nc2ncc(C#N)c(NC3CCC[C@](C)(O)C3)n2)CC1
InChIInChI=1S/C19H29N5O2/c1-19(25)9-3-4-15(10-19)22-17-13(11-20)12-21-18(24-17)23-14-5-7-16(26-2)8-6-14/h12,14-16,25H,3-10H2,1-2H3,(H2,21,22,23,24)/t14?,15?,16?,19-/m0/s1
InChIKeyZQEZTPAFUIRFBC-MHLNYNPLSA-N
XLogP2.82
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile
CID 71237794
4-[[(1R)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237118
4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide;4-[[(1R,3R)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 162254042
4-[[(3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile
CID 118534954
2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile
CID 71238805
4-(cyclopentylamino)-2-(piperidin-4-ylamino)pyrimidine-5-carbonitrile
CID 164855035
2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile
CID 163447423
2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118375415
2-(cyclohexylamino)-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
CID 77147194
2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 71242345
4-[(4-aminocyclohexyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 66576316
4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 118162130

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile (CID 135290946) is 4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile is COC1CCC(Nc2ncc(C#N)c(NC3CCC[C@](C)(O)C3)n2)CC1.
What is the InChIKey of 4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile?
The InChIKey is ZQEZTPAFUIRFBC-MHLNYNPLSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-19(25)9-3-4-15(10-19)22-17-13(11-20)12-21-18(24-17)23-14-5-7-16(26-2)8-6-14/h12,14-16,25H,3-10H2,1-2H3,(H2,21,22,23,24)/t14?,15?,16?,19-/m0/s1.
What are the key properties of 4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile?
4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile has a molecular weight of 359.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 135290946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).