2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid

C24H35F2N5O4 — CID 137353388

About 2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid

2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid (PubChem CID 137353388) has the molecular formula C24H35F2N5O4 and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid
• PubChem CID: 137353388
• Molecular Formula: C24H35F2N5O4
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.27
• IUPAC Name: 2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid
• SMILES: CCCC(CC)N(O)c1nc(N)nc(C)c1Cc1ccc(CN(CC(=O)O)CC(F)F)cc1OC
• InChI: InChI=1S/C24H35F2N5O4/c1-5-7-18(6-2)31(34)23-19(15(3)28-24(27)29-23)11-17-9-8-16(10-20(17)35-4)12-30(13-21(25)26)14-22(32)33/h8-10,18,21,34H,5-7,11-14H2,1-4H3,(H,32,33)(H2,27,28,29)
• InChIKey: GRZNJHOCOMKGKZ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid?

The IUPAC name of 2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid (CID 137353388) is 2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid is CCCC(CC)N(O)c1nc(N)nc(C)c1Cc1ccc(CN(CC(=O)O)CC(F)F)cc1OC.

What is the InChIKey of 2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid?

The InChIKey is GRZNJHOCOMKGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2N5O4/c1-5-7-18(6-2)31(34)23-19(15(3)28-24(27)29-23)11-17-9-8-16(10-20(17)35-4)12-30(13-21(25)26)14-22(32)33/h8-10,18,21,34H,5-7,11-14H2,1-4H3,(H,32,33)(H2,27,28,29).

What are the key properties of 2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid?

2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid has a molecular weight of 495.57 g/mol, XLogP of 3.89, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid is sourced from PubChem (CID 137353388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).