2-propyl-2-(pyrimidin-2-ylamino)propanedioic acid

C10H13N3O4 — CID 69469539

IUPAC2-propyl-2-(pyrimidin-2-ylamino)propanedioic acid
SMILESCCCC(Nc1ncccn1)(C(=O)O)C(=O)O
InChIInChI=1S/C10H13N3O4/c1-2-4-10(7(14)15,8(16)17)13-9-11-5-3-6-12-9/h3,5-6H,2,4H2,1H3,(H,14,15)(H,16,17)(H,11,12,13)
InChIKeyXZCDPZMMBAONTO-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.60
Rot. Bonds6

About 2-propyl-2-(pyrimidin-2-ylamino)propanedioic acid

2-propyl-2-(pyrimidin-2-ylamino)propanedioic acid (PubChem CID 69469539) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-propyl-2-(pyrimidin-2-ylamino)propanedioic acid.

Molecular Properties

Compound Name2-propyl-2-(pyrimidin-2-ylamino)propanedioic acid
PubChem CID69469539
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name2-propyl-2-(pyrimidin-2-ylamino)propanedioic acid
SMILESCCCC(Nc1ncccn1)(C(=O)O)C(=O)O
InChIInChI=1S/C10H13N3O4/c1-2-4-10(7(14)15,8(16)17)13-9-11-5-3-6-12-9/h3,5-6H,2,4H2,1H3,(H,14,15)(H,16,17)(H,11,12,13)
InChIKeyXZCDPZMMBAONTO-UHFFFAOYSA-N
XLogP0.60
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Pyrimidinylornithine
CID 53965494
Dimeth-ylpyrimidylornithine
CID 129022004
2-[(4-Fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 89350746
(2R)-3-methyl-2-(pyrimidin-2-ylamino)butanoic acid
CID 25794982
(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid
CID 90947095
2-Methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 64585843
3,3,3-Trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid
CID 79798895
2-[(5-Fluoropyrimidin-2-yl)amino]-2-methylpentanoic acid
CID 104605857
2-[(5-Fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid
CID 104605890
2-Cyclopropyl-2-[(5-fluoropyrimidin-2-yl)amino]propanoic acid
CID 104605935
1-[(5-Fluoropyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid
CID 104605992
(2R)-2-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid
CID 120964210

Frequently Asked Questions

What is the IUPAC name of 2-propyl-2-(pyrimidin-2-ylamino)propanedioic acid?
The IUPAC name of 2-propyl-2-(pyrimidin-2-ylamino)propanedioic acid (CID 69469539) is 2-propyl-2-(pyrimidin-2-ylamino)propanedioic acid.
What is the SMILES notation for 2-propyl-2-(pyrimidin-2-ylamino)propanedioic acid?
The canonical SMILES for 2-propyl-2-(pyrimidin-2-ylamino)propanedioic acid is CCCC(Nc1ncccn1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-propyl-2-(pyrimidin-2-ylamino)propanedioic acid?
The InChIKey is XZCDPZMMBAONTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-2-4-10(7(14)15,8(16)17)13-9-11-5-3-6-12-9/h3,5-6H,2,4H2,1H3,(H,14,15)(H,16,17)(H,11,12,13).
What are the key properties of 2-propyl-2-(pyrimidin-2-ylamino)propanedioic acid?
2-propyl-2-(pyrimidin-2-ylamino)propanedioic acid has a molecular weight of 239.23 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-2-(pyrimidin-2-ylamino)propanedioic acid is sourced from PubChem (CID 69469539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).