N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide

C18H22N4O — CID 112851959

IUPACN-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1cc(C(=O)NC(C)CC)nc(-c2ccccc2)n1
InChIInChI=1S/C18H22N4O/c1-4-11-19-16-12-15(18(23)20-13(3)5-2)21-17(22-16)14-9-7-6-8-10-14/h4,6-10,12-13H,1,5,11H2,2-3H3,(H,20,23)(H,19,21,22)
InChIKeyDYEVHKGDBRQZDC-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.27
Rot. Bonds7

About N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide

N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide (PubChem CID 112851959) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
PubChem CID112851959
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC NameN-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1cc(C(=O)NC(C)CC)nc(-c2ccccc2)n1
InChIInChI=1S/C18H22N4O/c1-4-11-19-16-12-15(18(23)20-13(3)5-2)21-17(22-16)14-9-7-6-8-10-14/h4,6-10,12-13H,1,5,11H2,2-3H3,(H,20,23)(H,19,21,22)
InChIKeyDYEVHKGDBRQZDC-UHFFFAOYSA-N
XLogP3.27
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,2-diphenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852023
4-N-butan-2-yl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879574
2-phenyl-N-(4-propan-2-yloxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852058
N-butan-2-yl-2-phenyl-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 112852584
N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852047
N-butan-2-yl-6-(4-methoxyanilino)-2-phenylpyrimidine-4-carboxamide
CID 112852605
6-(3-acetylanilino)-N-butan-2-yl-2-phenylpyrimidine-4-carboxamide
CID 112852608
6-(2-methylpropylamino)-2-phenyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 112851582
N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112851986
N-butan-2-yl-6-(N-methylanilino)-2-phenylpyrimidine-4-carboxamide
CID 112852599
6-[3-(dimethylamino)propylamino]-2-phenyl-N-prop-2-enylpyrimidine-4-carboxamide
CID 112852103
N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852048

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide (CID 112851959) is N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide is C=CCNc1cc(C(=O)NC(C)CC)nc(-c2ccccc2)n1.
What is the InChIKey of N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The InChIKey is DYEVHKGDBRQZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-4-11-19-16-12-15(18(23)20-13(3)5-2)21-17(22-16)14-9-7-6-8-10-14/h4,6-10,12-13H,1,5,11H2,2-3H3,(H,20,23)(H,19,21,22).
What are the key properties of N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 112851959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).