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

C20H21Cl2N5O3 — CID 136875570

IUPAC(5S)-N-(2,3-dichlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESC[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2Cl)CC(=O)N3)C1
InChIInChI=1S/C20H21Cl2N5O3/c1-10-4-3-7-27(9-10)20-25-17-15(19(30)26-20)11(8-14(28)24-17)18(29)23-13-6-2-5-12(21)16(13)22/h2,5-6,10-11H,3-4,7-9H2,1H3,(H,23,29)(H2,24,25,26,28,30)/t10-,11+/m1/s1
InChIKeyWPTLYSMQLBNZMT-MNOVXSKESA-N
MW450.33 g/mol
LogP3.38
Rot. Bonds3

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

(5S)-N-(2,3-dichlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136875570) has the molecular formula C20H21Cl2N5O3 and a molecular weight of 450.33 g/mol. Its IUPAC name is (5S)-N-(2,3-dichlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(2,3-dichlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136875570
Molecular FormulaC20H21Cl2N5O3
Molecular Weight450.33 g/mol
Exact Mass449.10
IUPAC Name(5S)-N-(2,3-dichlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESC[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2Cl)CC(=O)N3)C1
InChIInChI=1S/C20H21Cl2N5O3/c1-10-4-3-7-27(9-10)20-25-17-15(19(30)26-20)11(8-14(28)24-17)18(29)23-13-6-2-5-12(21)16(13)22/h2,5-6,10-11H,3-4,7-9H2,1H3,(H,23,29)(H2,24,25,26,28,30)/t10-,11+/m1/s1
InChIKeyWPTLYSMQLBNZMT-MNOVXSKESA-N
XLogP3.38
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-(2-chlorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875523
(5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875573
(5R)-N-(3-chlorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137027956
(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-(3,5-dichlorophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994746
(5R)-N-(3,5-dichlorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137027993
(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
(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-(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
(5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137027988
N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994462

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2,3-dichlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-N-(2,3-dichlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136875570) is (5S)-N-(2,3-dichlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-N-(2,3-dichlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-N-(2,3-dichlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2Cl)CC(=O)N3)C1.
What is the InChIKey of (5S)-N-(2,3-dichlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is WPTLYSMQLBNZMT-MNOVXSKESA-N. The full InChI is InChI=1S/C20H21Cl2N5O3/c1-10-4-3-7-27(9-10)20-25-17-15(19(30)26-20)11(8-14(28)24-17)18(29)23-13-6-2-5-12(21)16(13)22/h2,5-6,10-11H,3-4,7-9H2,1H3,(H,23,29)(H2,24,25,26,28,30)/t10-,11+/m1/s1.
What are the key properties of (5S)-N-(2,3-dichlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-N-(2,3-dichlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 450.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(2,3-dichlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136875570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).