2-[methyl-[5-[[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid

C15H22N4O2 — CID 125442544

IUPAC2-[methyl-[5-[[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
SMILESCC(C)[C@H]1C=CCN1Cc1cnc(N(C)CC(=O)O)nc1
InChIInChI=1S/C15H22N4O2/c1-11(2)13-5-4-6-19(13)9-12-7-16-15(17-8-12)18(3)10-14(20)21/h4-5,7-8,11,13H,6,9-10H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyKFIZPHZYJUXYSS-CYBMUJFWSA-N
MW290.37 g/mol
LogP1.39
Rot. Bonds6

About 2-[methyl-[5-[[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid

2-[methyl-[5-[[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid (PubChem CID 125442544) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[methyl-[5-[[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[5-[[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
PubChem CID125442544
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name2-[methyl-[5-[[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
SMILESCC(C)[C@H]1C=CCN1Cc1cnc(N(C)CC(=O)O)nc1
InChIInChI=1S/C15H22N4O2/c1-11(2)13-5-4-6-19(13)9-12-7-16-15(17-8-12)18(3)10-14(20)21/h4-5,7-8,11,13H,6,9-10H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyKFIZPHZYJUXYSS-CYBMUJFWSA-N
XLogP1.39
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(5-{[(Cyclopentylmethyl)(methyl)amino]methyl}pyrimidin-2-YL)(methyl)amino]acetic acid
CID 122558273
[(5-{[Cyclopropyl(isobutyl)amino]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid
CID 122566294
2-[methyl-[5-[[(2S)-2-propylpyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
CID 125445922
2-((5-Ethylpyrimidin-2-yl)(methyl)amino)acetic acid
CID 12356159
2-[Methyl-(5-propan-2-ylpyrimidin-2-yl)amino]acetic acid
CID 12356161
2-[(5-Tert-butylpyrimidin-2-yl)-methylamino]acetic acid
CID 58333103
5-Prop-2-enylpyrimidine-2-carboxylic acid
CID 70451792
2-[4-(5-Ethylpyrimidin-2-yl)piperazin-1-yl]acetic acid
CID 116976363
2-[4-(5-Propan-2-ylpyrimidin-2-yl)piperazin-1-yl]acetic acid
CID 116976365
2-[(5S)-3-(5-ethylpyrimidin-2-yl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]acetic acid
CID 140625309
5-[(E)-3-cyclopentylprop-2-enyl]pyrimidine-2-carboxylic acid
CID 179047477
5-[(E)-4-cyclobutylbut-2-enyl]pyrimidine-2-carboxylic acid
CID 179047479

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[5-[[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[5-[[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid (CID 125442544) is 2-[methyl-[5-[[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[5-[[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[5-[[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid is CC(C)[C@H]1C=CCN1Cc1cnc(N(C)CC(=O)O)nc1.
What is the InChIKey of 2-[methyl-[5-[[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The InChIKey is KFIZPHZYJUXYSS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-11(2)13-5-4-6-19(13)9-12-7-16-15(17-8-12)18(3)10-14(20)21/h4-5,7-8,11,13H,6,9-10H2,1-3H3,(H,20,21)/t13-/m1/s1.
What are the key properties of 2-[methyl-[5-[[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
2-[methyl-[5-[[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid has a molecular weight of 290.37 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[5-[[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 125442544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).