4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid

C27H22N4O5 — CID 170646888

IUPAC4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid
SMILESCN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)C(c1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H22N4O5/c1-30(22(16-8-4-3-5-9-16)17-12-14-18(15-13-17)26(34)35)27-29-21(23(32)25(33)31(27)2)24-28-19-10-6-7-11-20(19)36-24/h3-15,22,32H,1-2H3,(H,34,35)
InChIKeySJCSQKDCCGONKQ-UHFFFAOYSA-N
MW482.50 g/mol
LogP4.22
Rot. Bonds6

About 4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid

4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid (PubChem CID 170646888) has the molecular formula C27H22N4O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is 4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid
PubChem CID170646888
Molecular FormulaC27H22N4O5
Molecular Weight482.50 g/mol
Exact Mass482.16
IUPAC Name4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid
SMILESCN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)C(c1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H22N4O5/c1-30(22(16-8-4-3-5-9-16)17-12-14-18(15-13-17)26(34)35)27-29-21(23(32)25(33)31(27)2)24-28-19-10-6-7-11-20(19)36-24/h3-15,22,32H,1-2H3,(H,34,35)
InChIKeySJCSQKDCCGONKQ-UHFFFAOYSA-N
XLogP4.22
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid?
The IUPAC name of 4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid (CID 170646888) is 4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid?
The canonical SMILES for 4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid is CN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)C(c1ccccc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid?
The InChIKey is SJCSQKDCCGONKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5/c1-30(22(16-8-4-3-5-9-16)17-12-14-18(15-13-17)26(34)35)27-29-21(23(32)25(33)31(27)2)24-28-19-10-6-7-11-20(19)36-24/h3-15,22,32H,1-2H3,(H,34,35).
What are the key properties of 4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid?
4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid has a molecular weight of 482.50 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid is sourced from PubChem (CID 170646888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).