N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide

C22H26ClN5O5 — CID 10254376

IUPACN'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
SMILESCc1ccc(CNC(=O)C2N=C3[C@@H](N(C)C(=O)C(=O)N(C)C)CCCN3C(=O)C2=O)cc1Cl
InChIInChI=1S/C22H26ClN5O5/c1-12-7-8-13(10-14(12)23)11-24-19(30)16-17(29)20(31)28-9-5-6-15(18(28)25-16)27(4)22(33)21(32)26(2)3/h7-8,10,15-16H,5-6,9,11H2,1-4H3,(H,24,30)/t15-,16?/m0/s1
InChIKeyNXJLBUDYGRLOIY-VYRBHSGPSA-N
MW475.93 g/mol
LogP0.15
Rot. Bonds4

About N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide

N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide (PubChem CID 10254376) has the molecular formula C22H26ClN5O5 and a molecular weight of 475.93 g/mol. Its IUPAC name is N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

Compound NameN'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
PubChem CID10254376
Molecular FormulaC22H26ClN5O5
Molecular Weight475.93 g/mol
Exact Mass475.16
IUPAC NameN'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
SMILESCc1ccc(CNC(=O)C2N=C3[C@@H](N(C)C(=O)C(=O)N(C)C)CCCN3C(=O)C2=O)cc1Cl
InChIInChI=1S/C22H26ClN5O5/c1-12-7-8-13(10-14(12)23)11-24-19(30)16-17(29)20(31)28-9-5-6-15(18(28)25-16)27(4)22(33)21(32)26(2)3/h7-8,10,15-16H,5-6,9,11H2,1-4H3,(H,24,30)/t15-,16?/m0/s1
InChIKeyNXJLBUDYGRLOIY-VYRBHSGPSA-N
XLogP0.15
TPSA119.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
CID 59771064
N-[(4-fluorophenyl)methyl]-9-[methyl([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 10368383
9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 10027528
(9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 11756842
N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
CID 59771044
(8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 70839842
N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide
CID 10001950
N-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide
CID 57389216
3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea
CID 165119795
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(4-chloro-3-methylphenyl)methyl]-1-methylurea
CID 165119877
1-[(3R)-1-(5-aminopyridazin-3-yl)piperidin-3-yl]-3-[(4-chloro-3-methylphenyl)methyl]-1-methylurea
CID 165119846
1-[(3-chloro-4-methylphenyl)methyl]-3-methylurea;3-piperidin-1-ylpyridazine
CID 165119858

Frequently Asked Questions

What is the IUPAC name of N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide?
The IUPAC name of N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide (CID 10254376) is N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide.
What is the SMILES notation for N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide?
The canonical SMILES for N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide is Cc1ccc(CNC(=O)C2N=C3[C@@H](N(C)C(=O)C(=O)N(C)C)CCCN3C(=O)C2=O)cc1Cl.
What is the InChIKey of N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide?
The InChIKey is NXJLBUDYGRLOIY-VYRBHSGPSA-N. The full InChI is InChI=1S/C22H26ClN5O5/c1-12-7-8-13(10-14(12)23)11-24-19(30)16-17(29)20(31)28-9-5-6-15(18(28)25-16)27(4)22(33)21(32)26(2)3/h7-8,10,15-16H,5-6,9,11H2,1-4H3,(H,24,30)/t15-,16?/m0/s1.
What are the key properties of N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide?
N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide has a molecular weight of 475.93 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 10254376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).