2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide

C17H14BrN5O — CID 109307676

IUPAC2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
SMILESO=C(NCc1ccncc1)c1ccnc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C17H14BrN5O/c18-13-1-3-14(4-2-13)22-17-20-10-7-15(23-17)16(24)21-11-12-5-8-19-9-6-12/h1-10H,11H2,(H,21,24)(H,20,22,23)
InChIKeyGLVPLKWPSBBWPN-UHFFFAOYSA-N
MW384.24 g/mol
LogP3.31
Rot. Bonds5

About 2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide

2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 109307676) has the molecular formula C17H14BrN5O and a molecular weight of 384.24 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
PubChem CID109307676
Molecular FormulaC17H14BrN5O
Molecular Weight384.24 g/mol
Exact Mass383.04
IUPAC Name2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
SMILESO=C(NCc1ccncc1)c1ccnc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C17H14BrN5O/c18-13-1-3-14(4-2-13)22-17-20-10-7-15(23-17)16(24)21-11-12-5-8-19-9-6-12/h1-10H,11H2,(H,21,24)(H,20,22,23)
InChIKeyGLVPLKWPSBBWPN-UHFFFAOYSA-N
XLogP3.31
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109307662
2-(3,5-dimethylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109307649
2-anilino-N-benzylpyrimidine-4-carboxamide
CID 109303802
5-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
CID 109191533
2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259175
2-(4-bromoanilino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109299902
2-(4-acetamidoanilino)-N-benzylpyrimidine-4-carboxamide
CID 109303858
N-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide
CID 109303869
N-benzyl-2-(4-tert-butylanilino)pyrimidine-4-carboxamide
CID 109303825
2-anilino-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305662
N-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307312
2-(2-ethylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109307652

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide (CID 109307676) is 2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide is O=C(NCc1ccncc1)c1ccnc(Nc2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is GLVPLKWPSBBWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O/c18-13-1-3-14(4-2-13)22-17-20-10-7-15(23-17)16(24)21-11-12-5-8-19-9-6-12/h1-10H,11H2,(H,21,24)(H,20,22,23).
What are the key properties of 2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide?
2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 384.24 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109307676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).