4-(cyclohexylamino)-6-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3,5-triazine-2-carbonitrile

C18H22N6O — CID 134135239

IUPAC4-(cyclohexylamino)-6-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3,5-triazine-2-carbonitrile
SMILESN#Cc1nc(NC[C@H](O)c2ccccc2)nc(NC2CCCCC2)n1
InChIInChI=1S/C18H22N6O/c19-11-16-22-17(20-12-15(25)13-7-3-1-4-8-13)24-18(23-16)21-14-9-5-2-6-10-14/h1,3-4,7-8,14-15,25H,2,5-6,9-10,12H2,(H2,20,21,22,23,24)/t15-/m0/s1
InChIKeyMQPFSCOBQLFTCQ-HNNXBMFYSA-N
MW338.41 g/mol
LogP2.63
Rot. Bonds6

About 4-(cyclohexylamino)-6-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3,5-triazine-2-carbonitrile

4-(cyclohexylamino)-6-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3,5-triazine-2-carbonitrile (PubChem CID 134135239) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-(cyclohexylamino)-6-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3,5-triazine-2-carbonitrile.

Molecular Properties

Compound Name4-(cyclohexylamino)-6-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3,5-triazine-2-carbonitrile
PubChem CID134135239
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Name4-(cyclohexylamino)-6-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3,5-triazine-2-carbonitrile
SMILESN#Cc1nc(NC[C@H](O)c2ccccc2)nc(NC2CCCCC2)n1
InChIInChI=1S/C18H22N6O/c19-11-16-22-17(20-12-15(25)13-7-3-1-4-8-13)24-18(23-16)21-14-9-5-2-6-10-14/h1,3-4,7-8,14-15,25H,2,5-6,9-10,12H2,(H2,20,21,22,23,24)/t15-/m0/s1
InChIKeyMQPFSCOBQLFTCQ-HNNXBMFYSA-N
XLogP2.63
TPSA106.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-6-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3,5-triazine-2-carbonitrile?
The IUPAC name of 4-(cyclohexylamino)-6-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3,5-triazine-2-carbonitrile (CID 134135239) is 4-(cyclohexylamino)-6-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3,5-triazine-2-carbonitrile.
What is the SMILES notation for 4-(cyclohexylamino)-6-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3,5-triazine-2-carbonitrile?
The canonical SMILES for 4-(cyclohexylamino)-6-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3,5-triazine-2-carbonitrile is N#Cc1nc(NC[C@H](O)c2ccccc2)nc(NC2CCCCC2)n1.
What is the InChIKey of 4-(cyclohexylamino)-6-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3,5-triazine-2-carbonitrile?
The InChIKey is MQPFSCOBQLFTCQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N6O/c19-11-16-22-17(20-12-15(25)13-7-3-1-4-8-13)24-18(23-16)21-14-9-5-2-6-10-14/h1,3-4,7-8,14-15,25H,2,5-6,9-10,12H2,(H2,20,21,22,23,24)/t15-/m0/s1.
What are the key properties of 4-(cyclohexylamino)-6-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3,5-triazine-2-carbonitrile?
4-(cyclohexylamino)-6-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3,5-triazine-2-carbonitrile has a molecular weight of 338.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-6-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 134135239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).