(1E)-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)-N-phenylmethoxymethanamine

C13H17N3O — CID 177436693

IUPAC(1E)-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)-N-phenylmethoxymethanamine
SMILESCN1CN=C/C(=C/NOCc2ccccc2)C1
InChIInChI=1S/C13H17N3O/c1-16-9-13(7-14-11-16)8-15-17-10-12-5-3-2-4-6-12/h2-8,15H,9-11H2,1H3/b13-8-
InChIKeyGVCXTNXRYCNFEI-JYRVWZFOSA-N
MW231.30 g/mol
LogP1.57
Rot. Bonds4

About (1E)-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)-N-phenylmethoxymethanamine

(1E)-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)-N-phenylmethoxymethanamine (PubChem CID 177436693) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is (1E)-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)-N-phenylmethoxymethanamine.

Molecular Properties

Compound Name(1E)-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)-N-phenylmethoxymethanamine
PubChem CID177436693
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name(1E)-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)-N-phenylmethoxymethanamine
SMILESCN1CN=C/C(=C/NOCc2ccccc2)C1
InChIInChI=1S/C13H17N3O/c1-16-9-13(7-14-11-16)8-15-17-10-12-5-3-2-4-6-12/h2-8,15H,9-11H2,1H3/b13-8-
InChIKeyGVCXTNXRYCNFEI-JYRVWZFOSA-N
XLogP1.57
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)-N-phenylmethoxymethanamine?
The IUPAC name of (1E)-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)-N-phenylmethoxymethanamine (CID 177436693) is (1E)-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)-N-phenylmethoxymethanamine.
What is the SMILES notation for (1E)-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)-N-phenylmethoxymethanamine?
The canonical SMILES for (1E)-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)-N-phenylmethoxymethanamine is CN1CN=C/C(=C/NOCc2ccccc2)C1.
What is the InChIKey of (1E)-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)-N-phenylmethoxymethanamine?
The InChIKey is GVCXTNXRYCNFEI-JYRVWZFOSA-N. The full InChI is InChI=1S/C13H17N3O/c1-16-9-13(7-14-11-16)8-15-17-10-12-5-3-2-4-6-12/h2-8,15H,9-11H2,1H3/b13-8-.
What are the key properties of (1E)-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)-N-phenylmethoxymethanamine?
(1E)-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)-N-phenylmethoxymethanamine has a molecular weight of 231.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)-N-phenylmethoxymethanamine is sourced from PubChem (CID 177436693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).