2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile

C19H21N5O — CID 155149531

IUPAC2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile
SMILESCc1cccc(Nc2nc(NC3CCCCC3)nc(C#N)c2C=O)c1
InChIInChI=1S/C19H21N5O/c1-13-6-5-9-15(10-13)21-18-16(12-25)17(11-20)23-19(24-18)22-14-7-3-2-4-8-14/h5-6,9-10,12,14H,2-4,7-8H2,1H3,(H2,21,22,23,24)
InChIKeyVEJGZQAHXNDPFV-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.96
Rot. Bonds5

About 2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile

2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile (PubChem CID 155149531) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile
PubChem CID155149531
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile
SMILESCc1cccc(Nc2nc(NC3CCCCC3)nc(C#N)c2C=O)c1
InChIInChI=1S/C19H21N5O/c1-13-6-5-9-15(10-13)21-18-16(12-25)17(11-20)23-19(24-18)22-14-7-3-2-4-8-14/h5-6,9-10,12,14H,2-4,7-8H2,1H3,(H2,21,22,23,24)
InChIKeyVEJGZQAHXNDPFV-UHFFFAOYSA-N
XLogP3.96
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde
CID 18967384
2-(cyclohexylamino)-3-(3-methylanilino)-4-methylidenecyclobut-2-en-1-one
CID 167255778
4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde
CID 66366113
3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112868777
4-(3-methylanilino)-2-[[(3S)-piperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56671791
3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112959360
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084
3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 69264255
2-N-cyclohexyl-8-methoxy-4-N-phenylquinazoline-2,4-diamine;hydrochloride
CID 67718532
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 72551286
N-[3-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112909921
4-N-(3-chlorophenyl)-2-N-cyclopentyl-6-methylpyrimidine-2,4-diamine
CID 112909893

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile (CID 155149531) is 2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile is Cc1cccc(Nc2nc(NC3CCCCC3)nc(C#N)c2C=O)c1.
What is the InChIKey of 2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile?
The InChIKey is VEJGZQAHXNDPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-13-6-5-9-15(10-13)21-18-16(12-25)17(11-20)23-19(24-18)22-14-7-3-2-4-8-14/h5-6,9-10,12,14H,2-4,7-8H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile?
2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile has a molecular weight of 335.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile is sourced from PubChem (CID 155149531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).