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

C21H24N6O5 — CID 137101832

IUPAC(5R)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESC[C@@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2
InChIInChI=1S/C21H24N6O5/c1-11-5-3-6-12(2)26(11)21-24-18-17(20(30)25-21)15(10-16(28)23-18)19(29)22-13-7-4-8-14(9-13)27(31)32/h4,7-9,11-12,15H,3,5-6,10H2,1-2H3,(H,22,29)(H2,23,24,25,28,30)/t11-,12-,15-/m1/s1
InChIKeyVAFJVBLMCARFIL-LALPHHSUSA-N
MW440.46 g/mol
LogP2.51
Rot. Bonds4

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

(5R)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 137101832) has the molecular formula C21H24N6O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is (5R)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID137101832
Molecular FormulaC21H24N6O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Name(5R)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESC[C@@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2
InChIInChI=1S/C21H24N6O5/c1-11-5-3-6-12(2)26(11)21-24-18-17(20(30)25-21)15(10-16(28)23-18)19(29)22-13-7-4-8-14(9-13)27(31)32/h4,7-9,11-12,15H,3,5-6,10H2,1-2H3,(H,22,29)(H2,23,24,25,28,30)/t11-,12-,15-/m1/s1
InChIKeyVAFJVBLMCARFIL-LALPHHSUSA-N
XLogP2.51
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 ≤ 52.51
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

(5S)-N-(3-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135882068
N-(3,4-dichlorophenyl)-2-(2,6-dimethylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135993950
(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875745
(5R)-2-[(2R)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028105
(5R)-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136896731
N-(2-chlorophenyl)-2-(2,6-dimethylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994105
(5S)-2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136896760
(5R)-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136896757
N-(2,5-dichlorophenyl)-2-(2,6-dimethylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135993991
(5R)-N-(3-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028029
(5S)-N-(3-chlorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875619
4-amino-N-(3-nitrophenyl)-7-oxo-2-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 17036199

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5R)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 137101832) is (5R)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is C[C@@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2.
What is the InChIKey of (5R)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is VAFJVBLMCARFIL-LALPHHSUSA-N. The full InChI is InChI=1S/C21H24N6O5/c1-11-5-3-6-12(2)26(11)21-24-18-17(20(30)25-21)15(10-16(28)23-18)19(29)22-13-7-4-8-14(9-13)27(31)32/h4,7-9,11-12,15H,3,5-6,10H2,1-2H3,(H,22,29)(H2,23,24,25,28,30)/t11-,12-,15-/m1/s1.
What are the key properties of (5R)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-nitrophenyl)-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 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 137101832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).