2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one

C13H20N6O5 — CID 139391846

IUPAC2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one
SMILESCN1C(=O)NC=CC1N.NC(CCn1c(=O)cc[nH]c1=O)C(=O)O
InChIInChI=1S/C8H11N3O4.C5H9N3O/c9-5(7(13)14)2-4-11-6(12)1-3-10-8(11)15;1-8-4(6)2-3-7-5(8)9/h1,3,5H,2,4,9H2,(H,10,15)(H,13,14);2-4H,6H2,1H3,(H,7,9)
InChIKeyDVUSOIWDJNPTJU-UHFFFAOYSA-N
MW340.34 g/mol
LogP-2.22
Rot. Bonds4

About 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one

2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one (PubChem CID 139391846) has the molecular formula C13H20N6O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one.

Molecular Properties

Compound Name2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one
PubChem CID139391846
Molecular FormulaC13H20N6O5
Molecular Weight340.34 g/mol
Exact Mass340.15
IUPAC Name2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one
SMILESCN1C(=O)NC=CC1N.NC(CCn1c(=O)cc[nH]c1=O)C(=O)O
InChIInChI=1S/C8H11N3O4.C5H9N3O/c9-5(7(13)14)2-4-11-6(12)1-3-10-8(11)15;1-8-4(6)2-3-7-5(8)9/h1,3,5H,2,4,9H2,(H,10,15)(H,13,14);2-4H,6H2,1H3,(H,7,9)
InChIKeyDVUSOIWDJNPTJU-UHFFFAOYSA-N
XLogP-2.22
TPSA176.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 5-2.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one?
The IUPAC name of 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one (CID 139391846) is 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one.
What is the SMILES notation for 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one?
The canonical SMILES for 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one is CN1C(=O)NC=CC1N.NC(CCn1c(=O)cc[nH]c1=O)C(=O)O.
What is the InChIKey of 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one?
The InChIKey is DVUSOIWDJNPTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4.C5H9N3O/c9-5(7(13)14)2-4-11-6(12)1-3-10-8(11)15;1-8-4(6)2-3-7-5(8)9/h1,3,5H,2,4,9H2,(H,10,15)(H,13,14);2-4H,6H2,1H3,(H,7,9).
What are the key properties of 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one?
2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one has a molecular weight of 340.34 g/mol, XLogP of -2.22, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one is sourced from PubChem (CID 139391846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).