2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C20H23N5O4 — CID 135637801

IUPAC2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCC1CC(C)CN(c2nc3c(c(=O)[nH]2)C(c2ccccc2[N+](=O)[O-])CC(=O)N3)C1
InChIInChI=1S/C20H23N5O4/c1-11-7-12(2)10-24(9-11)20-22-18-17(19(27)23-20)14(8-16(26)21-18)13-5-3-4-6-15(13)25(28)29/h3-6,11-12,14H,7-10H2,1-2H3,(H2,21,22,23,26,27)
InChIKeyXGIVOGNBSOECIA-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.63
Rot. Bonds3

About 2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135637801) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135637801
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCC1CC(C)CN(c2nc3c(c(=O)[nH]2)C(c2ccccc2[N+](=O)[O-])CC(=O)N3)C1
InChIInChI=1S/C20H23N5O4/c1-11-7-12(2)10-24(9-11)20-22-18-17(19(27)23-20)14(8-16(26)21-18)13-5-3-4-6-15(13)25(28)29/h3-6,11-12,14H,7-10H2,1-2H3,(H2,21,22,23,26,27)
InChIKeyXGIVOGNBSOECIA-UHFFFAOYSA-N
XLogP2.63
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(5S)-5-(2-nitrophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137222389
2-(3,5-dimethylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637799
5-(2-chlorophenyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637843
(5S)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-methyl-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136742696
(5S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875443
(5R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136742689
2-(4-methylpiperazin-1-yl)-5-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637709
2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135993942
(5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135937810
(5R)-N-(3,4-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136742675
(5R)-N-(3,4-dimethylphenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875397
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135637801) is 2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CC1CC(C)CN(c2nc3c(c(=O)[nH]2)C(c2ccccc2[N+](=O)[O-])CC(=O)N3)C1.
What is the InChIKey of 2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is XGIVOGNBSOECIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-11-7-12(2)10-24(9-11)20-22-18-17(19(27)23-20)14(8-16(26)21-18)13-5-3-4-6-15(13)25(28)29/h3-6,11-12,14H,7-10H2,1-2H3,(H2,21,22,23,26,27).
What are the key properties of 2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 397.44 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135637801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).