(2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one

C9H16N4O3 — CID 67825262

IUPAC(2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one
SMILESCC(C)[C@H](N)C(=O)O.Nc1ccnc(=O)[nH]1
InChIInChI=1S/C5H11NO2.C4H5N3O/c1-3(2)4(6)5(7)8;5-3-1-2-6-4(8)7-3/h3-4H,6H2,1-2H3,(H,7,8);1-2H,(H3,5,6,7,8)/t4-;/m0./s1
InChIKeySVWVVHQNPONVHZ-WCCKRBBISA-N
MW228.25 g/mol
LogP-0.59
Rot. Bonds2

About (2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one

(2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one (PubChem CID 67825262) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one
PubChem CID67825262
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one
SMILESCC(C)[C@H](N)C(=O)O.Nc1ccnc(=O)[nH]1
InChIInChI=1S/C5H11NO2.C4H5N3O/c1-3(2)4(6)5(7)8;5-3-1-2-6-4(8)7-3/h3-4H,6H2,1-2H3,(H,7,8);1-2H,(H3,5,6,7,8)/t4-;/m0./s1
InChIKeySVWVVHQNPONVHZ-WCCKRBBISA-N
XLogP-0.59
TPSA135.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one (CID 67825262) is (2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one is CC(C)[C@H](N)C(=O)O.Nc1ccnc(=O)[nH]1.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one?
The InChIKey is SVWVVHQNPONVHZ-WCCKRBBISA-N. The full InChI is InChI=1S/C5H11NO2.C4H5N3O/c1-3(2)4(6)5(7)8;5-3-1-2-6-4(8)7-3/h3-4H,6H2,1-2H3,(H,7,8);1-2H,(H3,5,6,7,8)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one?
(2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one has a molecular weight of 228.25 g/mol, XLogP of -0.59, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidin-2-one is sourced from PubChem (CID 67825262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).