4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid

C15H17N3O2 — CID 61240544

IUPAC4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid
SMILESCC(C)c1cc(NCc2ccc(C(=O)O)cc2)ncn1
InChIInChI=1S/C15H17N3O2/c1-10(2)13-7-14(18-9-17-13)16-8-11-3-5-12(6-4-11)15(19)20/h3-7,9-10H,8H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyZCXAGXAEMVCSDY-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.91
Rot. Bonds5

About 4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid

4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid (PubChem CID 61240544) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid
PubChem CID61240544
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid
SMILESCC(C)c1cc(NCc2ccc(C(=O)O)cc2)ncn1
InChIInChI=1S/C15H17N3O2/c1-10(2)13-7-14(18-9-17-13)16-8-11-3-5-12(6-4-11)15(19)20/h3-7,9-10H,8H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyZCXAGXAEMVCSDY-UHFFFAOYSA-N
XLogP2.91
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
CID 153383994
4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192877
N-[(2-ethylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine
CID 64695520
methyl 2-[(6-propan-2-ylpyrimidin-4-yl)amino]acetate
CID 55151659
4-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzoic acid
CID 66328048
N-[(3-ethoxyphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine
CID 61241131
(2R)-4-methyl-2-[(6-propan-2-ylpyrimidin-4-yl)amino]pentanoic acid
CID 122049144
4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 122048296
2-phenyl-2-[(6-propan-2-ylpyrimidin-4-yl)amino]acetic acid
CID 62108953
4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid
CID 55163403
4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid
CID 66319401
4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
CID 110430514

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid (CID 61240544) is 4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid is CC(C)c1cc(NCc2ccc(C(=O)O)cc2)ncn1.
What is the InChIKey of 4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid?
The InChIKey is ZCXAGXAEMVCSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10(2)13-7-14(18-9-17-13)16-8-11-3-5-12(6-4-11)15(19)20/h3-7,9-10H,8H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid?
4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 61240544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).