4-[3-[4-[[(2R)-2-amino-4-methylpentyl]amino]pyrimidin-2-yl]-4-hydroxyphenyl]benzoic acid

C23H26N4O3 — CID 140539784

IUPAC4-[3-[4-[[(2R)-2-amino-4-methylpentyl]amino]pyrimidin-2-yl]-4-hydroxyphenyl]benzoic acid
SMILESCC(C)C[C@@H](N)CNc1ccnc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2O)n1
InChIInChI=1S/C23H26N4O3/c1-14(2)11-18(24)13-26-21-9-10-25-22(27-21)19-12-17(7-8-20(19)28)15-3-5-16(6-4-15)23(29)30/h3-10,12,14,18,28H,11,13,24H2,1-2H3,(H,29,30)(H,25,26,27)/t18-/m1/s1
InChIKeyKMMFUYPYAXCSLB-GOSISDBHSA-N
MW406.49 g/mol
LogP4.00
Rot. Bonds8

About 4-[3-[4-[[(2R)-2-amino-4-methylpentyl]amino]pyrimidin-2-yl]-4-hydroxyphenyl]benzoic acid

4-[3-[4-[[(2R)-2-amino-4-methylpentyl]amino]pyrimidin-2-yl]-4-hydroxyphenyl]benzoic acid (PubChem CID 140539784) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[3-[4-[[(2R)-2-amino-4-methylpentyl]amino]pyrimidin-2-yl]-4-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[[(2R)-2-amino-4-methylpentyl]amino]pyrimidin-2-yl]-4-hydroxyphenyl]benzoic acid
PubChem CID140539784
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name4-[3-[4-[[(2R)-2-amino-4-methylpentyl]amino]pyrimidin-2-yl]-4-hydroxyphenyl]benzoic acid
SMILESCC(C)C[C@@H](N)CNc1ccnc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2O)n1
InChIInChI=1S/C23H26N4O3/c1-14(2)11-18(24)13-26-21-9-10-25-22(27-21)19-12-17(7-8-20(19)28)15-3-5-16(6-4-15)23(29)30/h3-10,12,14,18,28H,11,13,24H2,1-2H3,(H,29,30)(H,25,26,27)/t18-/m1/s1
InChIKeyKMMFUYPYAXCSLB-GOSISDBHSA-N
XLogP4.00
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(2R)-2-amino-4-methylpentyl]amino]pyrimidin-2-yl]-4-hydroxyphenyl]benzoic acid?
The IUPAC name of 4-[3-[4-[[(2R)-2-amino-4-methylpentyl]amino]pyrimidin-2-yl]-4-hydroxyphenyl]benzoic acid (CID 140539784) is 4-[3-[4-[[(2R)-2-amino-4-methylpentyl]amino]pyrimidin-2-yl]-4-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-[[(2R)-2-amino-4-methylpentyl]amino]pyrimidin-2-yl]-4-hydroxyphenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-[[(2R)-2-amino-4-methylpentyl]amino]pyrimidin-2-yl]-4-hydroxyphenyl]benzoic acid is CC(C)C[C@@H](N)CNc1ccnc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2O)n1.
What is the InChIKey of 4-[3-[4-[[(2R)-2-amino-4-methylpentyl]amino]pyrimidin-2-yl]-4-hydroxyphenyl]benzoic acid?
The InChIKey is KMMFUYPYAXCSLB-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-14(2)11-18(24)13-26-21-9-10-25-22(27-21)19-12-17(7-8-20(19)28)15-3-5-16(6-4-15)23(29)30/h3-10,12,14,18,28H,11,13,24H2,1-2H3,(H,29,30)(H,25,26,27)/t18-/m1/s1.
What are the key properties of 4-[3-[4-[[(2R)-2-amino-4-methylpentyl]amino]pyrimidin-2-yl]-4-hydroxyphenyl]benzoic acid?
4-[3-[4-[[(2R)-2-amino-4-methylpentyl]amino]pyrimidin-2-yl]-4-hydroxyphenyl]benzoic acid has a molecular weight of 406.49 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[(2R)-2-amino-4-methylpentyl]amino]pyrimidin-2-yl]-4-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 140539784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).