7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C28H22Cl2F2N4O3 — CID 155113291

IUPAC7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(NCc2ccc(F)cc2F)nc2c(c1=O)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C28H22Cl2F2N4O3/c1-39-25-5-3-2-4-24(25)36-27(38)19-10-11-35(26(37)16-7-9-20(29)21(30)12-16)15-23(19)34-28(36)33-14-17-6-8-18(31)13-22(17)32/h2-9,12-13H,10-11,14-15H2,1H3,(H,33,34)
InChIKeyMRBTXWLYESYBAC-UHFFFAOYSA-N
MW571.41 g/mol
LogP5.64
Rot. Bonds6

About 7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155113291) has the molecular formula C28H22Cl2F2N4O3 and a molecular weight of 571.41 g/mol. Its IUPAC name is 7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID155113291
Molecular FormulaC28H22Cl2F2N4O3
Molecular Weight571.41 g/mol
Exact Mass570.10
IUPAC Name7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(NCc2ccc(F)cc2F)nc2c(c1=O)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C28H22Cl2F2N4O3/c1-39-25-5-3-2-4-24(25)36-27(38)19-10-11-35(26(37)16-7-9-20(29)21(30)12-16)15-23(19)34-28(36)33-14-17-6-8-18(31)13-22(17)32/h2-9,12-13H,10-11,14-15H2,1H3,(H,33,34)
InChIKeyMRBTXWLYESYBAC-UHFFFAOYSA-N
XLogP5.64
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.41
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155113596
7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155113260
4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide
CID 161184726
7-(3,4-dichlorobenzoyl)-3-(3-methoxy-5-methylsulfonylphenyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155691243
3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155113591
2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155113222
7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 155113621
4-(3-chloro-4-ethylbenzoyl)-1-[(2,4-difluorophenyl)methyl]piperazin-2-one
CID 154848686
N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide
CID 155445873
2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 167416464
3,4-dichloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 27665451
N-(2,4-difluorophenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155262

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 155113291) is 7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is COc1ccccc1-n1c(NCc2ccc(F)cc2F)nc2c(c1=O)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MRBTXWLYESYBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2F2N4O3/c1-39-25-5-3-2-4-24(25)36-27(38)19-10-11-35(26(37)16-7-9-20(29)21(30)12-16)15-23(19)34-28(36)33-14-17-6-8-18(31)13-22(17)32/h2-9,12-13H,10-11,14-15H2,1H3,(H,33,34).
What are the key properties of 7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 571.41 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155113291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).