4-[[7-[(2,6-dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid

C27H25N5O4 — CID 122625514

IUPAC4-[[7-[(2,6-dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3C)c1CC2
InChIInChI=1S/C27H25N5O4/c1-15-5-4-6-16(2)23(15)30-25(33)19-11-12-32-21(19)10-8-18-14-28-27(31-24(18)32)29-20-9-7-17(26(34)35)13-22(20)36-3/h4-7,9,11-14H,8,10H2,1-3H3,(H,30,33)(H,34,35)(H,28,29,31)
InChIKeyFEILYLNSHDFSRN-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.69
Rot. Bonds6

About 4-[[7-[(2,6-dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid

4-[[7-[(2,6-dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid (PubChem CID 122625514) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 4-[[7-[(2,6-dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[7-[(2,6-dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid
PubChem CID122625514
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name4-[[7-[(2,6-dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3C)c1CC2
InChIInChI=1S/C27H25N5O4/c1-15-5-4-6-16(2)23(15)30-25(33)19-11-12-32-21(19)10-8-18-14-28-27(31-24(18)32)29-20-9-7-17(26(34)35)13-22(20)36-3/h4-7,9,11-14H,8,10H2,1-3H3,(H,30,33)(H,34,35)(H,28,29,31)
InChIKeyFEILYLNSHDFSRN-UHFFFAOYSA-N
XLogP4.69
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[(2,6-dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[7-[(2,6-dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid (CID 122625514) is 4-[[7-[(2,6-dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[7-[(2,6-dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[7-[(2,6-dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3C)c1CC2.
What is the InChIKey of 4-[[7-[(2,6-dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid?
The InChIKey is FEILYLNSHDFSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-15-5-4-6-16(2)23(15)30-25(33)19-11-12-32-21(19)10-8-18-14-28-27(31-24(18)32)29-20-9-7-17(26(34)35)13-22(20)36-3/h4-7,9,11-14H,8,10H2,1-3H3,(H,30,33)(H,34,35)(H,28,29,31).
What are the key properties of 4-[[7-[(2,6-dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid?
4-[[7-[(2,6-dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid has a molecular weight of 483.53 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[(2,6-dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 122625514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).