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

C16H18N4O3 — CID 122048301

IUPAC4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccnc(N3CCOCC3)n2)cc1
InChIInChI=1S/C16H18N4O3/c21-15(22)13-3-1-12(2-4-13)11-18-14-5-6-17-16(19-14)20-7-9-23-10-8-20/h1-6H,7-11H2,(H,21,22)(H,17,18,19)
InChIKeyPDISUCFDRILBCQ-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.62
Rot. Bonds5

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

4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid (PubChem CID 122048301) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid
PubChem CID122048301
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccnc(N3CCOCC3)n2)cc1
InChIInChI=1S/C16H18N4O3/c21-15(22)13-3-1-12(2-4-13)11-18-14-5-6-17-16(19-14)20-7-9-23-10-8-20/h1-6H,7-11H2,(H,21,22)(H,17,18,19)
InChIKeyPDISUCFDRILBCQ-UHFFFAOYSA-N
XLogP1.62
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid with MolForge

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Related Compounds

N-benzyl-2-morpholin-4-ylpyrimidin-4-amine
CID 46891015
2-[(2-morpholin-4-ylpyrimidin-4-yl)amino]ethanol
CID 117079763
1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 54587266
N'-(2-morpholin-4-ylpyrimidin-4-yl)ethane-1,2-diamine
CID 121204896
2-(azepan-1-yl)-N-benzylpyrimidin-4-amine
CID 112889457
4-[[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]methyl]benzoic acid
CID 122032550
N-[2-(4-methoxyphenyl)ethyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 112886567
2-piperidin-1-yl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 112884645
4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid
CID 119353448
2-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 698340
N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888087
N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine
CID 54582423

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid (CID 122048301) is 4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2ccnc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid?
The InChIKey is PDISUCFDRILBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c21-15(22)13-3-1-12(2-4-13)11-18-14-5-6-17-16(19-14)20-7-9-23-10-8-20/h1-6H,7-11H2,(H,21,22)(H,17,18,19).
What are the key properties of 4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid?
4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid has a molecular weight of 314.35 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 122048301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).