N-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

C17H18N6O2 — CID 57341103

IUPACN-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(NC)nc32)c1
InChIInChI=1S/C17H18N6O2/c1-4-14(24)20-12-6-5-7-13(8-12)23-15-11(10-22(3)17(23)25)9-19-16(18-2)21-15/h4-9H,1,10H2,2-3H3,(H,20,24)(H,18,19,21)
InChIKeyLYESCJLRRXBLPH-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.35
Rot. Bonds4

About N-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

N-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 57341103) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
PubChem CID57341103
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC NameN-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(NC)nc32)c1
InChIInChI=1S/C17H18N6O2/c1-4-14(24)20-12-6-5-7-13(8-12)23-15-11(10-22(3)17(23)25)9-19-16(18-2)21-15/h4-9H,1,10H2,2-3H3,(H,20,24)(H,18,19,21)
InChIKeyLYESCJLRRXBLPH-UHFFFAOYSA-N
XLogP2.35
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
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-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 57341103) is N-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(NC)nc32)c1.
What is the InChIKey of N-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is LYESCJLRRXBLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-4-14(24)20-12-6-5-7-13(8-12)23-15-11(10-22(3)17(23)25)9-19-16(18-2)21-15/h4-9H,1,10H2,2-3H3,(H,20,24)(H,18,19,21).
What are the key properties of N-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
N-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 338.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 57341103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).