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

C19H29N5O — CID 163447423

IUPAC2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H]1CCCC[C@@H](Nc2nc(NC3CCC(O)CC3)ncc2C#N)C1
InChIInChI=1S/C19H29N5O/c1-13-4-2-3-5-16(10-13)22-18-14(11-20)12-21-19(24-18)23-15-6-8-17(25)9-7-15/h12-13,15-17,25H,2-10H2,1H3,(H2,21,22,23,24)/t13-,15?,16+,17?/m0/s1
InChIKeyBDRPSSHQEHAPFC-MHABSNSOSA-N
MW343.48 g/mol
LogP3.44
Rot. Bonds4

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

2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile (PubChem CID 163447423) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile
PubChem CID163447423
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H]1CCCC[C@@H](Nc2nc(NC3CCC(O)CC3)ncc2C#N)C1
InChIInChI=1S/C19H29N5O/c1-13-4-2-3-5-16(10-13)22-18-14(11-20)12-21-19(24-18)23-15-6-8-17(25)9-7-15/h12-13,15-17,25H,2-10H2,1H3,(H2,21,22,23,24)/t13-,15?,16+,17?/m0/s1
InChIKeyBDRPSSHQEHAPFC-MHABSNSOSA-N
XLogP3.44
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

2-(cyclohexylamino)-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
CID 77147194
2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118375415
4-(cyclopentylamino)-2-(piperidin-4-ylamino)pyrimidine-5-carbonitrile
CID 164855035
2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile
CID 71238805
4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile
CID 135290946
4-[[(3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile
CID 118534954
4-amino-2-(cyclohexylamino)pyrimidine-5-carbonitrile
CID 4163635
4-amino-2-(cyclopropylamino)pyrimidine-5-carbonitrile
CID 25020947
2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile
CID 158325105
2-[(3-methylcyclohexyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966229
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfonylpyrimidine-5-carbonitrile
CID 71237174
2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
CID 118179355

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile (CID 163447423) is 2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile is C[C@H]1CCCC[C@@H](Nc2nc(NC3CCC(O)CC3)ncc2C#N)C1.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is BDRPSSHQEHAPFC-MHABSNSOSA-N. The full InChI is InChI=1S/C19H29N5O/c1-13-4-2-3-5-16(10-13)22-18-14(11-20)12-21-19(24-18)23-15-6-8-17(25)9-7-15/h12-13,15-17,25H,2-10H2,1H3,(H2,21,22,23,24)/t13-,15?,16+,17?/m0/s1.
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile?
2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 343.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 163447423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).