4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C26H24Cl2N8O3 — CID 155113522

IUPAC4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(NC(C)c3ncn[nH]3)nc3c(c2=O)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C26H24Cl2N8O3/c1-14(22-30-13-31-34-22)32-26-33-21-12-35(24(38)16-5-8-19(27)20(28)11-16)10-9-18(21)25(39)36(26)17-6-3-15(4-7-17)23(37)29-2/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,29,37)(H,32,33)(H,30,31,34)
InChIKeyNUXHGAFYIJCWPX-UHFFFAOYSA-N
MW567.44 g/mol
LogP3.39
Rot. Bonds6

About 4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155113522) has the molecular formula C26H24Cl2N8O3 and a molecular weight of 567.44 g/mol. Its IUPAC name is 4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
PubChem CID155113522
Molecular FormulaC26H24Cl2N8O3
Molecular Weight567.44 g/mol
Exact Mass566.13
IUPAC Name4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(NC(C)c3ncn[nH]3)nc3c(c2=O)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C26H24Cl2N8O3/c1-14(22-30-13-31-34-22)32-26-33-21-12-35(24(38)16-5-8-19(27)20(28)11-16)10-9-18(21)25(39)36(26)17-6-3-15(4-7-17)23(37)29-2/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,29,37)(H,32,33)(H,30,31,34)
InChIKeyNUXHGAFYIJCWPX-UHFFFAOYSA-N
XLogP3.39
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide with MolForge

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Related Compounds

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 504986
3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-3-yl)propanoyl]amino]-N,N-dimethyl-benzamide
CID 505156
3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]-N-methyl-benzamide
CID 505173
4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505262
4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]-N-methyl-benzamide
CID 505267
N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 505268
2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]benzamide
CID 505317
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1R)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea
CID 150309361
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea
CID 150309362
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea
CID 150309363
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 150578608
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 150578609

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The IUPAC name of 4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155113522) is 4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(NC(C)c3ncn[nH]3)nc3c(c2=O)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.
What is the InChIKey of 4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The InChIKey is NUXHGAFYIJCWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N8O3/c1-14(22-30-13-31-34-22)32-26-33-21-12-35(24(38)16-5-8-19(27)20(28)11-16)10-9-18(21)25(39)36(26)17-6-3-15(4-7-17)23(37)29-2/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,29,37)(H,32,33)(H,30,31,34).
What are the key properties of 4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 567.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 155113522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).