N-(4-methyl-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C21H24N6O5 — CID 135994648

IUPACN-(4-methyl-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCC(C)C4)[nH]c(=O)c32)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N6O5/c1-11-4-3-7-26(10-11)21-24-18-17(20(30)25-21)14(9-16(28)23-18)19(29)22-13-6-5-12(2)15(8-13)27(31)32/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,22,29)(H2,23,24,25,28,30)
InChIKeyKGQPMTHCWGQDFN-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.29
Rot. Bonds4

About N-(4-methyl-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

N-(4-methyl-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 135994648) has the molecular formula C21H24N6O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID135994648
Molecular FormulaC21H24N6O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC NameN-(4-methyl-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCC(C)C4)[nH]c(=O)c32)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N6O5/c1-11-4-3-7-26(10-11)21-24-18-17(20(30)25-21)14(9-16(28)23-18)19(29)22-13-6-5-12(2)15(8-13)27(31)32/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,22,29)(H2,23,24,25,28,30)
InChIKeyKGQPMTHCWGQDFN-UHFFFAOYSA-N
XLogP2.29
TPSA150.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-N-(3-chloro-4-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875540
(5R)-N-(3-chloro-4-methylphenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136742721
N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994462
(5S)-N-(2-methyl-4-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875581
(5S)-N-(3-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875495
(5S)-N-(3-methylphenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136742710
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994683
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994570
(5S)-N-(1,3-benzodioxol-5-yl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875506
(5S)-N-(2,5-dimethylphenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136742728
(5S)-N-(4-acetylphenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875476
(5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875477

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 135994648) is N-(4-methyl-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCC(C)C4)[nH]c(=O)c32)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is KGQPMTHCWGQDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5/c1-11-4-3-7-26(10-11)21-24-18-17(20(30)25-21)14(9-16(28)23-18)19(29)22-13-6-5-12(2)15(8-13)27(31)32/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,22,29)(H2,23,24,25,28,30).
What are the key properties of N-(4-methyl-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
N-(4-methyl-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 440.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135994648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).