4-[[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid

C25H26FN5O4 — CID 25007505

IUPAC4-[[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2ncncc2CN(CC(N)=O)Cc2ccc(C(=O)O)c(C)c2)ccc1F
InChIInChI=1S/C25H26FN5O4/c1-15-7-18(3-5-20(15)25(34)35)11-31(13-22(27)32)12-19-10-28-14-30-23(19)24(33)29-9-17-4-6-21(26)16(2)8-17/h3-8,10,14H,9,11-13H2,1-2H3,(H2,27,32)(H,29,33)(H,34,35)
InChIKeyPTCBEXBAMRAIGH-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.35
Rot. Bonds10

About 4-[[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid

4-[[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 25007505) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is 4-[[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid
PubChem CID25007505
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name4-[[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2ncncc2CN(CC(N)=O)Cc2ccc(C(=O)O)c(C)c2)ccc1F
InChIInChI=1S/C25H26FN5O4/c1-15-7-18(3-5-20(15)25(34)35)11-31(13-22(27)32)12-19-10-28-14-30-23(19)24(33)29-9-17-4-6-21(26)16(2)8-17/h3-8,10,14H,9,11-13H2,1-2H3,(H2,27,32)(H,29,33)(H,34,35)
InChIKeyPTCBEXBAMRAIGH-UHFFFAOYSA-N
XLogP2.35
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid (CID 25007505) is 4-[[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2ncncc2CN(CC(N)=O)Cc2ccc(C(=O)O)c(C)c2)ccc1F.
What is the InChIKey of 4-[[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid?
The InChIKey is PTCBEXBAMRAIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-15-7-18(3-5-20(15)25(34)35)11-31(13-22(27)32)12-19-10-28-14-30-23(19)24(33)29-9-17-4-6-21(26)16(2)8-17/h3-8,10,14H,9,11-13H2,1-2H3,(H2,27,32)(H,29,33)(H,34,35).
What are the key properties of 4-[[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid?
4-[[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 479.51 g/mol, XLogP of 2.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 25007505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).