(E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide

C22H19ClN6O2 — CID 11662030

IUPAC(E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide
SMILESCN1C(=O)N(c2cc(NC(=O)/C=C/c3ccccc3)ccc2Cl)Cc2cnc(N)nc21
InChIInChI=1S/C22H19ClN6O2/c1-28-20-15(12-25-21(24)27-20)13-29(22(28)31)18-11-16(8-9-17(18)23)26-19(30)10-7-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,26,30)(H2,24,25,27)/b10-7+
InChIKeyKNZWSJBCOZQMTF-JXMROGBWSA-N
MW434.89 g/mol
LogP3.94
Rot. Bonds4

About (E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide

(E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide (PubChem CID 11662030) has the molecular formula C22H19ClN6O2 and a molecular weight of 434.89 g/mol. Its IUPAC name is (E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide
PubChem CID11662030
Molecular FormulaC22H19ClN6O2
Molecular Weight434.89 g/mol
Exact Mass434.13
IUPAC Name(E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide
SMILESCN1C(=O)N(c2cc(NC(=O)/C=C/c3ccccc3)ccc2Cl)Cc2cnc(N)nc21
InChIInChI=1S/C22H19ClN6O2/c1-28-20-15(12-25-21(24)27-20)13-29(22(28)31)18-11-16(8-9-17(18)23)26-19(30)10-7-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,26,30)(H2,24,25,27)/b10-7+
InChIKeyKNZWSJBCOZQMTF-JXMROGBWSA-N
XLogP3.94
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 53.94
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 (E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide (CID 11662030) is (E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide is CN1C(=O)N(c2cc(NC(=O)/C=C/c3ccccc3)ccc2Cl)Cc2cnc(N)nc21.
What is the InChIKey of (E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide?
The InChIKey is KNZWSJBCOZQMTF-JXMROGBWSA-N. The full InChI is InChI=1S/C22H19ClN6O2/c1-28-20-15(12-25-21(24)27-20)13-29(22(28)31)18-11-16(8-9-17(18)23)26-19(30)10-7-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,26,30)(H2,24,25,27)/b10-7+.
What are the key properties of (E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide?
(E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide has a molecular weight of 434.89 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 11662030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).