4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C15H20N4O3 — CID 10425137

IUPAC4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCC[C@@H](CO)Nc1nccc(-c2c(C)[nH]c(C(=O)O)c2C)n1
InChIInChI=1S/C15H20N4O3/c1-4-10(7-20)18-15-16-6-5-11(19-15)12-8(2)13(14(21)22)17-9(12)3/h5-6,10,17,20H,4,7H2,1-3H3,(H,21,22)(H,16,18,19)/t10-/m0/s1
InChIKeyYCHIQDLEZPUYSN-JTQLQIEISA-N
MW304.35 g/mol
LogP1.97
Rot. Bonds6

About 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 10425137) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID10425137
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCC[C@@H](CO)Nc1nccc(-c2c(C)[nH]c(C(=O)O)c2C)n1
InChIInChI=1S/C15H20N4O3/c1-4-10(7-20)18-15-16-6-5-11(19-15)12-8(2)13(14(21)22)17-9(12)3/h5-6,10,17,20H,4,7H2,1-3H3,(H,21,22)(H,16,18,19)/t10-/m0/s1
InChIKeyYCHIQDLEZPUYSN-JTQLQIEISA-N
XLogP1.97
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 10425137) is 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is CC[C@@H](CO)Nc1nccc(-c2c(C)[nH]c(C(=O)O)c2C)n1.
What is the InChIKey of 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is YCHIQDLEZPUYSN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20N4O3/c1-4-10(7-20)18-15-16-6-5-11(19-15)12-8(2)13(14(21)22)17-9(12)3/h5-6,10,17,20H,4,7H2,1-3H3,(H,21,22)(H,16,18,19)/t10-/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.97, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 10425137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).