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

C22H20N6O2 — CID 57341102

IUPACN-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccccc4)nc32)c1
InChIInChI=1S/C22H20N6O2/c1-3-19(29)24-17-10-7-11-18(12-17)28-20-15(14-27(2)22(28)30)13-23-21(26-20)25-16-8-5-4-6-9-16/h3-13H,1,14H2,2H3,(H,24,29)(H,23,25,26)
InChIKeyJRIQEYXFGMOIRI-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.05
Rot. Bonds5

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

N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide (PubChem CID 57341102) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide
PubChem CID57341102
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC NameN-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccccc4)nc32)c1
InChIInChI=1S/C22H20N6O2/c1-3-19(29)24-17-10-7-11-18(12-17)28-20-15(14-27(2)22(28)30)13-23-21(26-20)25-16-8-5-4-6-9-16/h3-13H,1,14H2,2H3,(H,24,29)(H,23,25,26)
InChIKeyJRIQEYXFGMOIRI-UHFFFAOYSA-N
XLogP4.05
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.05
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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Related Compounds

N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 71478472
N-[3-(2-anilino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]prop-2-enamide
CID 44594119
N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341490
N-[3-[7-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 71478727
N-[3-[2-[(3-fluoro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
CID 165398779
N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
CID 165398764
N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 144642681
N-[3-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 156715682
N-[3-[7-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
CID 165398718
N-[3-[3-cyclopropyl-7-[[4-(2-methoxyethyl)-1,3-oxazol-2-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 90228804
(E)-N-[3-[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]but-2-enamide
CID 165398741
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide (CID 57341102) is N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccccc4)nc32)c1.
What is the InChIKey of N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is JRIQEYXFGMOIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-3-19(29)24-17-10-7-11-18(12-17)28-20-15(14-27(2)22(28)30)13-23-21(26-20)25-16-8-5-4-6-9-16/h3-13H,1,14H2,2H3,(H,24,29)(H,23,25,26).
What are the key properties of N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide?
N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 400.44 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 57341102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).