(3Z)-5-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-methylidenehexa-3,5-dienenitrile

C13H14N4O2 — CID 143713838

IUPAC(3Z)-5-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C\C(=C)Nc1nc(COC)cc(=O)[nH]1
InChIInChI=1S/C13H14N4O2/c1-9(7-14)4-5-10(2)15-13-16-11(8-19-3)6-12(18)17-13/h4-6H,1-2,8H2,3H3,(H2,15,16,17,18)/b5-4-
InChIKeyRBJXAFJIALRNEG-PLNGDYQASA-N
MW258.28 g/mol
LogP1.48
Rot. Bonds6

About (3Z)-5-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-methylidenehexa-3,5-dienenitrile

(3Z)-5-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-methylidenehexa-3,5-dienenitrile (PubChem CID 143713838) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (3Z)-5-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z)-5-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-methylidenehexa-3,5-dienenitrile
PubChem CID143713838
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name(3Z)-5-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C\C(=C)Nc1nc(COC)cc(=O)[nH]1
InChIInChI=1S/C13H14N4O2/c1-9(7-14)4-5-10(2)15-13-16-11(8-19-3)6-12(18)17-13/h4-6H,1-2,8H2,3H3,(H2,15,16,17,18)/b5-4-
InChIKeyRBJXAFJIALRNEG-PLNGDYQASA-N
XLogP1.48
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-methylidenehexa-3,5-dienenitrile?
The IUPAC name of (3Z)-5-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-methylidenehexa-3,5-dienenitrile (CID 143713838) is (3Z)-5-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-methylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (3Z)-5-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-methylidenehexa-3,5-dienenitrile?
The canonical SMILES for (3Z)-5-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-methylidenehexa-3,5-dienenitrile is C=C(C#N)/C=C\C(=C)Nc1nc(COC)cc(=O)[nH]1.
What is the InChIKey of (3Z)-5-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-methylidenehexa-3,5-dienenitrile?
The InChIKey is RBJXAFJIALRNEG-PLNGDYQASA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9(7-14)4-5-10(2)15-13-16-11(8-19-3)6-12(18)17-13/h4-6H,1-2,8H2,3H3,(H2,15,16,17,18)/b5-4-.
What are the key properties of (3Z)-5-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-methylidenehexa-3,5-dienenitrile?
(3Z)-5-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 258.28 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 143713838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).