2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C20H16BrN5O3 — CID 135629395

IUPAC2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc(Br)cc2)c2c(nc(Nc3ccccc3)[nH]c2=O)N1
InChIInChI=1S/C20H16BrN5O3/c21-11-6-8-13(9-7-11)22-18(28)14-10-15(27)24-17-16(14)19(29)26-20(25-17)23-12-4-2-1-3-5-12/h1-9,14H,10H2,(H,22,28)(H3,23,24,25,26,27,29)
InChIKeyMOTMUJBBHNZUPY-UHFFFAOYSA-N
MW454.28 g/mol
LogP3.34
Rot. Bonds4

About 2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 135629395) has the molecular formula C20H16BrN5O3 and a molecular weight of 454.28 g/mol. Its IUPAC name is 2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID135629395
Molecular FormulaC20H16BrN5O3
Molecular Weight454.28 g/mol
Exact Mass453.04
IUPAC Name2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc(Br)cc2)c2c(nc(Nc3ccccc3)[nH]c2=O)N1
InChIInChI=1S/C20H16BrN5O3/c21-11-6-8-13(9-7-11)22-18(28)14-10-15(27)24-17-16(14)19(29)26-20(25-17)23-12-4-2-1-3-5-12/h1-9,14H,10H2,(H,22,28)(H3,23,24,25,26,27,29)
InChIKeyMOTMUJBBHNZUPY-UHFFFAOYSA-N
XLogP3.34
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-anilino-4,7-dioxo-N-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135629396
(5S)-N-(4-acetamidophenyl)-2-anilino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875901
(5S)-2-anilino-N-(3,4-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875885
(5S)-2-(4-fluoroanilino)-4,7-dioxo-N-(4-phenoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876339
(5R)-N-(3,5-dimethylphenyl)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876701
(5R)-4,7-dioxo-N-phenyl-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876604
2-anilino-N-(2,3-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994419
(5R)-2-(4-chloroanilino)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875922
(5S)-2-(4-chloroanilino)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875923
(5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875878
2-(4-chloroanilino)-N-(2-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994423
(5S)-N-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876315

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 135629395) is 2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is O=C1CC(C(=O)Nc2ccc(Br)cc2)c2c(nc(Nc3ccccc3)[nH]c2=O)N1.
What is the InChIKey of 2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is MOTMUJBBHNZUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O3/c21-11-6-8-13(9-7-11)22-18(28)14-10-15(27)24-17-16(14)19(29)26-20(25-17)23-12-4-2-1-3-5-12/h1-9,14H,10H2,(H,22,28)(H3,23,24,25,26,27,29).
What are the key properties of 2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 454.28 g/mol, XLogP of 3.34, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135629395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).