2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide

C18H22N4O — CID 109296184

IUPAC2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide
SMILESC=CCNC(=O)c1ccnc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C18H22N4O/c1-4-11-19-17(23)16-10-12-20-18(21-16)22(14(2)3)13-15-8-6-5-7-9-15/h4-10,12,14H,1,11,13H2,2-3H3,(H,19,23)
InChIKeyVGCYHBKSSPIORM-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.81
Rot. Bonds7

About 2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide

2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide (PubChem CID 109296184) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide
PubChem CID109296184
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide
SMILESC=CCNC(=O)c1ccnc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C18H22N4O/c1-4-11-19-17(23)16-10-12-20-18(21-16)22(14(2)3)13-15-8-6-5-7-9-15/h4-10,12,14H,1,11,13H2,2-3H3,(H,19,23)
InChIKeyVGCYHBKSSPIORM-UHFFFAOYSA-N
XLogP2.81
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(propan-2-yl)amino]-N-propylpyrimidine-4-carboxamide
CID 109294999
2-[benzyl(propan-2-yl)amino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304614
N-(4-acetylphenyl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide
CID 109311664
N-(3-acetylphenyl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide
CID 109311663
2-[benzyl(propan-2-yl)amino]-N-(2,5-dimethylphenyl)pyrimidine-4-carboxamide
CID 109311637
2-(1-phenylethylamino)-N-prop-2-enylpyrimidine-4-carboxamide
CID 109296133
N-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide
CID 109311667
azepan-1-yl-[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]methanone
CID 109311628
2-[methyl(2-pyridin-4-ylethyl)amino]-N-prop-2-enylpyrimidine-4-carboxamide
CID 109296153
4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882729
2-[benzyl(propan-2-yl)amino]-6-methyl-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109321059
2-[benzyl(propan-2-yl)amino]-6-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109330248

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide?
The IUPAC name of 2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide (CID 109296184) is 2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide is C=CCNC(=O)c1ccnc(N(Cc2ccccc2)C(C)C)n1.
What is the InChIKey of 2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide?
The InChIKey is VGCYHBKSSPIORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-4-11-19-17(23)16-10-12-20-18(21-16)22(14(2)3)13-15-8-6-5-7-9-15/h4-10,12,14H,1,11,13H2,2-3H3,(H,19,23).
What are the key properties of 2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide?
2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide is sourced from PubChem (CID 109296184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).