N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C20H25N5O — CID 154402660

IUPACN-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(NC2CCCCC2)ncc1C
InChIInChI=1S/C20H25N5O/c1-3-18(26)23-16-11-7-8-12-17(16)24-19-14(2)13-21-20(25-19)22-15-9-5-4-6-10-15/h3,7-8,11-13,15H,1,4-6,9-10H2,2H3,(H,23,26)(H2,21,22,24,25)
InChIKeyHNJONTWMZRBLCF-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.40
Rot. Bonds6

About N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 154402660) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID154402660
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC NameN-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(NC2CCCCC2)ncc1C
InChIInChI=1S/C20H25N5O/c1-3-18(26)23-16-11-7-8-12-17(16)24-19-14(2)13-21-20(25-19)22-15-9-5-4-6-10-15/h3,7-8,11-13,15H,1,4-6,9-10H2,2H3,(H,23,26)(H2,21,22,24,25)
InChIKeyHNJONTWMZRBLCF-UHFFFAOYSA-N
XLogP4.40
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129129610
N-[2-[[5-chloro-2-[(1-formylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331002
N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331211
N-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146516005
N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118967168
3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 90330684
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxyethoxy)cyclohexane-1-carboxamide
CID 90331572
4-N-cyclohexyl-5-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 175747416
3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 90331578
1-[5-methyl-2-[[5-methyl-2-(oxetan-3-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 147891165
N-[5-methyl-2-[[2-[[(3S)-1-propanoylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 78319997
2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide
CID 52948120

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 154402660) is N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(NC2CCCCC2)ncc1C.
What is the InChIKey of N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is HNJONTWMZRBLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-3-18(26)23-16-11-7-8-12-17(16)24-19-14(2)13-21-20(25-19)22-15-9-5-4-6-10-15/h3,7-8,11-13,15H,1,4-6,9-10H2,2H3,(H,23,26)(H2,21,22,24,25).
What are the key properties of N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 351.45 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 154402660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).