2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide

C15H15ClN4O — CID 109247769

IUPAC2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide
SMILESC=CCNC(=O)c1cnc(Nc2cccc(Cl)c2C)nc1
InChIInChI=1S/C15H15ClN4O/c1-3-7-17-14(21)11-8-18-15(19-9-11)20-13-6-4-5-12(16)10(13)2/h3-6,8-9H,1,7H2,2H3,(H,17,21)(H,18,19,20)
InChIKeyPQXQVSDMMGEMLI-UHFFFAOYSA-N
MW302.77 g/mol
LogP3.10
Rot. Bonds5

About 2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide

2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 109247769) has the molecular formula C15H15ClN4O and a molecular weight of 302.77 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide
PubChem CID109247769
Molecular FormulaC15H15ClN4O
Molecular Weight302.77 g/mol
Exact Mass302.09
IUPAC Name2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide
SMILESC=CCNC(=O)c1cnc(Nc2cccc(Cl)c2C)nc1
InChIInChI=1S/C15H15ClN4O/c1-3-7-17-14(21)11-8-18-15(19-9-11)20-13-6-4-5-12(16)10(13)2/h3-6,8-9H,1,7H2,2H3,(H,17,21)(H,18,19,20)
InChIKeyPQXQVSDMMGEMLI-UHFFFAOYSA-N
XLogP3.10
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 53.10
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

2-(2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide
CID 109247741
2-(3-chloro-2-methylanilino)-N-(4-ethylphenyl)pyrimidine-5-carboxamide
CID 109267440
2-(2-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109268651
2-(3-chloro-2-methylanilino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252426
N-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide
CID 109263900
N-(3-chloro-2-methylphenyl)-2-(2-ethylanilino)pyrimidine-5-carboxamide
CID 109267368
2-(3-chloro-2-methylanilino)-N-(2-ethoxyphenyl)pyrimidine-5-carboxamide
CID 109268970
2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109267816
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide
CID 109258224
2-(2-methyl-6-propan-2-ylanilino)-N-prop-2-enylpyrimidine-5-carboxamide
CID 109247761
N'-(3-chloro-2-methylphenyl)-N-prop-2-enyloxamide
CID 4185911
N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide
CID 109258381

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide (CID 109247769) is 2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2cccc(Cl)c2C)nc1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide?
The InChIKey is PQXQVSDMMGEMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O/c1-3-7-17-14(21)11-8-18-15(19-9-11)20-13-6-4-5-12(16)10(13)2/h3-6,8-9H,1,7H2,2H3,(H,17,21)(H,18,19,20).
What are the key properties of 2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide?
2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 302.77 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 109247769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).