4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid

C25H27ClN6O3 — CID 51036303

IUPAC4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid
SMILESCN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN
InChIInChI=1S/C25H27ClN6O3/c1-30(23(33)13-27)16-17-3-2-4-18(11-17)20-14-28-25(29-15-20)32-9-7-31(8-10-32)22-6-5-19(24(34)35)12-21(22)26/h2-6,11-12,14-15H,7-10,13,16,27H2,1H3,(H,34,35)
InChIKeyWUPBTBRKQPXTEW-UHFFFAOYSA-N
MW494.98 g/mol
LogP2.74
Rot. Bonds7

About 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid

4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid (PubChem CID 51036303) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid
PubChem CID51036303
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Name4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid
SMILESCN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN
InChIInChI=1S/C25H27ClN6O3/c1-30(23(33)13-27)16-17-3-2-4-18(11-17)20-14-28-25(29-15-20)32-9-7-31(8-10-32)22-6-5-19(24(34)35)12-21(22)26/h2-6,11-12,14-15H,7-10,13,16,27H2,1H3,(H,34,35)
InChIKeyWUPBTBRKQPXTEW-UHFFFAOYSA-N
XLogP2.74
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid?
The IUPAC name of 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid (CID 51036303) is 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid?
The canonical SMILES for 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid is CN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN.
What is the InChIKey of 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid?
The InChIKey is WUPBTBRKQPXTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-30(23(33)13-27)16-17-3-2-4-18(11-17)20-14-28-25(29-15-20)32-9-7-31(8-10-32)22-6-5-19(24(34)35)12-21(22)26/h2-6,11-12,14-15H,7-10,13,16,27H2,1H3,(H,34,35).
What are the key properties of 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid?
4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid has a molecular weight of 494.98 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-chlorobenzoic acid is sourced from PubChem (CID 51036303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).