N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]prop-2-enamide

C15H17N5O — CID 118642231

IUPACN-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C)c(-c2cc(NC)nc(N)n2)c1
InChIInChI=1S/C15H17N5O/c1-4-14(21)18-10-6-5-9(2)11(7-10)12-8-13(17-3)20-15(16)19-12/h4-8H,1H2,2-3H3,(H,18,21)(H3,16,17,19,20)
InChIKeyBGIGPKNZGDEVGF-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.20
Rot. Bonds4

About N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]prop-2-enamide

N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]prop-2-enamide (PubChem CID 118642231) has the molecular formula C15H17N5O and a molecular weight of 283.34 g/mol. Its IUPAC name is N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]prop-2-enamide
PubChem CID118642231
Molecular FormulaC15H17N5O
Molecular Weight283.34 g/mol
Exact Mass283.14
IUPAC NameN-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C)c(-c2cc(NC)nc(N)n2)c1
InChIInChI=1S/C15H17N5O/c1-4-14(21)18-10-6-5-9(2)11(7-10)12-8-13(17-3)20-15(16)19-12/h4-8H,1H2,2-3H3,(H,18,21)(H3,16,17,19,20)
InChIKeyBGIGPKNZGDEVGF-UHFFFAOYSA-N
XLogP2.20
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]prop-2-enamide (CID 118642231) is N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C)c(-c2cc(NC)nc(N)n2)c1.
What is the InChIKey of N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]prop-2-enamide?
The InChIKey is BGIGPKNZGDEVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-4-14(21)18-10-6-5-9(2)11(7-10)12-8-13(17-3)20-15(16)19-12/h4-8H,1H2,2-3H3,(H,18,21)(H3,16,17,19,20).
What are the key properties of N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]prop-2-enamide?
N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]prop-2-enamide has a molecular weight of 283.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]prop-2-enamide is sourced from PubChem (CID 118642231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).