7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C21H20ClFN6O3 — CID 166003826

IUPAC7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4N)nc3N(C)C2=O)c1F
InChIInChI=1S/C21H20ClFN6O3/c1-28-19-11(9-25-20(27-19)26-13-7-5-4-6-12(13)24)10-29(21(28)30)18-16(22)14(31-2)8-15(32-3)17(18)23/h4-9H,10,24H2,1-3H3,(H,25,26,27)
InChIKeySZQDTGCMOVNMKZ-UHFFFAOYSA-N
MW458.88 g/mol
LogP4.19
Rot. Bonds5

About 7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 166003826) has the molecular formula C21H20ClFN6O3 and a molecular weight of 458.88 g/mol. Its IUPAC name is 7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID166003826
Molecular FormulaC21H20ClFN6O3
Molecular Weight458.88 g/mol
Exact Mass458.13
IUPAC Name7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4N)nc3N(C)C2=O)c1F
InChIInChI=1S/C21H20ClFN6O3/c1-28-19-11(9-25-20(27-19)26-13-7-5-4-6-12(13)24)10-29(21(28)30)18-16(22)14(31-2)8-15(32-3)17(18)23/h4-9H,10,24H2,1-3H3,(H,25,26,27)
InChIKeySZQDTGCMOVNMKZ-UHFFFAOYSA-N
XLogP4.19
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 166655333
N-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide
CID 157272979
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166655203
3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166655290
7-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;hydrochloride
CID 169431994
N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]prop-2-enamide
CID 90436839
N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 86269579
7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 129167710
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide
CID 129167624
3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444911
N-[(1S)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclopentyl]prop-2-enamide
CID 166958406
7-anilino-3-(3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide
CID 159292935

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 166003826) is 7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4N)nc3N(C)C2=O)c1F.
What is the InChIKey of 7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is SZQDTGCMOVNMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O3/c1-28-19-11(9-25-20(27-19)26-13-7-5-4-6-12(13)24)10-29(21(28)30)18-16(22)14(31-2)8-15(32-3)17(18)23/h4-9H,10,24H2,1-3H3,(H,25,26,27).
What are the key properties of 7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 458.88 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 166003826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).