4-[[(3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile

C19H29N5O2 — CID 118534954

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

About 4-[[(3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile

4-[[(3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile (PubChem CID 118534954) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[[(3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile
PubChem CID118534954
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name4-[[(3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile
SMILESCOC1CCC(C)(Nc2ncc(C#N)c(NC3CCC[C@H](O)C3)n2)CC1
InChIInChI=1S/C19H29N5O2/c1-19(8-6-16(26-2)7-9-19)24-18-21-12-13(11-20)17(23-18)22-14-4-3-5-15(25)10-14/h12,14-16,25H,3-10H2,1-2H3,(H2,21,22,23,24)/t14?,15-,16?,19?/m0/s1
InChIKeySOFTVHHWMUMRBQ-WMUKIEHLSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile (CID 118534954) is 4-[[(3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile is COC1CCC(C)(Nc2ncc(C#N)c(NC3CCC[C@H](O)C3)n2)CC1.
What is the InChIKey of 4-[[(3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile?
The InChIKey is SOFTVHHWMUMRBQ-WMUKIEHLSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-19(8-6-16(26-2)7-9-19)24-18-21-12-13(11-20)17(23-18)22-14-4-3-5-15(25)10-14/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-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile?
4-[[(3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)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-hydroxycyclohexyl]amino]-2-[(4-methoxy-1-methylcyclohexyl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118534954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).