3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile

C9H10N4O3 — CID 2363689

IUPAC3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile
SMILESCn1c(N)c(C(=O)CC#N)c(=O)n(C)c1=O
InChIInChI=1S/C9H10N4O3/c1-12-7(11)6(5(14)3-4-10)8(15)13(2)9(12)16/h3,11H2,1-2H3
InChIKeyPTUIMZOFGDTLCJ-UHFFFAOYSA-N
MW222.20 g/mol
LogP-1.24
Rot. Bonds2

About 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile

3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile (PubChem CID 2363689) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile
PubChem CID2363689
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile
SMILESCn1c(N)c(C(=O)CC#N)c(=O)n(C)c1=O
InChIInChI=1S/C9H10N4O3/c1-12-7(11)6(5(14)3-4-10)8(15)13(2)9(12)16/h3,11H2,1-2H3
InChIKeyPTUIMZOFGDTLCJ-UHFFFAOYSA-N
XLogP-1.24
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile (CID 2363689) is 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile is Cn1c(N)c(C(=O)CC#N)c(=O)n(C)c1=O.
What is the InChIKey of 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile?
The InChIKey is PTUIMZOFGDTLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-12-7(11)6(5(14)3-4-10)8(15)13(2)9(12)16/h3,11H2,1-2H3.
What are the key properties of 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile?
3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile has a molecular weight of 222.20 g/mol, XLogP of -1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile is sourced from PubChem (CID 2363689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).