2-[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C23H23ClN4O4 — CID 11363039

IUPAC2-[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCOc1cccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)C)n3)cc2)c1
InChIInChI=1S/C23H23ClN4O4/c1-28(2)22-18(13-20(29)30)21(24)26-19(27-22)11-14-7-9-16(10-8-14)25-23(31)15-5-4-6-17(12-15)32-3/h4-10,12H,11,13H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyXOYVUOXXCXNZOO-UHFFFAOYSA-N
MW454.91 g/mol
LogP3.67
Rot. Bonds8

About 2-[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 11363039) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 2-[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID11363039
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name2-[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCOc1cccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)C)n3)cc2)c1
InChIInChI=1S/C23H23ClN4O4/c1-28(2)22-18(13-20(29)30)21(24)26-19(27-22)11-14-7-9-16(10-8-14)25-23(31)15-5-4-6-17(12-15)32-3/h4-10,12H,11,13H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyXOYVUOXXCXNZOO-UHFFFAOYSA-N
XLogP3.67
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 11363039) is 2-[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is COc1cccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)C)n3)cc2)c1.
What is the InChIKey of 2-[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is XOYVUOXXCXNZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-28(2)22-18(13-20(29)30)21(24)26-19(27-22)11-14-7-9-16(10-8-14)25-23(31)15-5-4-6-17(12-15)32-3/h4-10,12H,11,13H2,1-3H3,(H,25,31)(H,29,30).
What are the key properties of 2-[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 454.91 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11363039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).