7-(3-chloro-4-nitrophenyl)-N-(3-fluoro-4-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C20H17ClFN5O3 — CID 129179513

IUPAC7-(3-chloro-4-nitrophenyl)-N-(3-fluoro-4-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc3c2CCN(c2ccc([N+](=O)[O-])c(Cl)c2)C3)cc1F
InChIInChI=1S/C20H17ClFN5O3/c1-30-19-5-2-12(8-16(19)22)25-20-14-6-7-26(10-17(14)23-11-24-20)13-3-4-18(27(28)29)15(21)9-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,24,25)
InChIKeyOEYKBTBAYGRNKA-UHFFFAOYSA-N
MW429.84 g/mol
LogP4.49
Rot. Bonds5

About 7-(3-chloro-4-nitrophenyl)-N-(3-fluoro-4-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

7-(3-chloro-4-nitrophenyl)-N-(3-fluoro-4-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 129179513) has the molecular formula C20H17ClFN5O3 and a molecular weight of 429.84 g/mol. Its IUPAC name is 7-(3-chloro-4-nitrophenyl)-N-(3-fluoro-4-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-4-nitrophenyl)-N-(3-fluoro-4-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID129179513
Molecular FormulaC20H17ClFN5O3
Molecular Weight429.84 g/mol
Exact Mass429.10
IUPAC Name7-(3-chloro-4-nitrophenyl)-N-(3-fluoro-4-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc3c2CCN(c2ccc([N+](=O)[O-])c(Cl)c2)C3)cc1F
InChIInChI=1S/C20H17ClFN5O3/c1-30-19-5-2-12(8-16(19)22)25-20-14-6-7-26(10-17(14)23-11-24-20)13-3-4-18(27(28)29)15(21)9-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,24,25)
InChIKeyOEYKBTBAYGRNKA-UHFFFAOYSA-N
XLogP4.49
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80773271
1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine
CID 106751443
N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490927
N-[3-chloro-4-(3-piperazin-1-ylpropoxy)phenyl]-7-[4-iodo-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 139372420
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538
6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62101180
2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline
CID 133450512
N-(3,4-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485436
4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile
CID 118545144
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484587
6-chloro-N-(4-methoxy-3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62100549
6-chloro-N-(3-fluoro-4-methoxyphenyl)-5-propylpyrimidin-4-amine
CID 63728931

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-nitrophenyl)-N-(3-fluoro-4-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-4-nitrophenyl)-N-(3-fluoro-4-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 129179513) is 7-(3-chloro-4-nitrophenyl)-N-(3-fluoro-4-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-4-nitrophenyl)-N-(3-fluoro-4-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-4-nitrophenyl)-N-(3-fluoro-4-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is COc1ccc(Nc2ncnc3c2CCN(c2ccc([N+](=O)[O-])c(Cl)c2)C3)cc1F.
What is the InChIKey of 7-(3-chloro-4-nitrophenyl)-N-(3-fluoro-4-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is OEYKBTBAYGRNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O3/c1-30-19-5-2-12(8-16(19)22)25-20-14-6-7-26(10-17(14)23-11-24-20)13-3-4-18(27(28)29)15(21)9-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,24,25).
What are the key properties of 7-(3-chloro-4-nitrophenyl)-N-(3-fluoro-4-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
7-(3-chloro-4-nitrophenyl)-N-(3-fluoro-4-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 429.84 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-nitrophenyl)-N-(3-fluoro-4-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 129179513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).