[4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate

C19H16Cl2FN5O3 — CID 174489111

IUPAC[4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate
SMILESCNc1cc(Nc2ncc(F)c(Nc3cc(Cl)c(OC)c(Cl)c3)n2)ccc1OC=O
InChIInChI=1S/C19H16Cl2FN5O3/c1-23-15-7-10(3-4-16(15)30-9-28)26-19-24-8-14(22)18(27-19)25-11-5-12(20)17(29-2)13(21)6-11/h3-9,23H,1-2H3,(H2,24,25,26,27)
InChIKeyKEOGDDXPLSAJCU-UHFFFAOYSA-N
MW452.27 g/mol
LogP5.00
Rot. Bonds8

About [4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate

[4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate (PubChem CID 174489111) has the molecular formula C19H16Cl2FN5O3 and a molecular weight of 452.27 g/mol. Its IUPAC name is [4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate.

Molecular Properties

Compound Name[4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate
PubChem CID174489111
Molecular FormulaC19H16Cl2FN5O3
Molecular Weight452.27 g/mol
Exact Mass451.06
IUPAC Name[4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate
SMILESCNc1cc(Nc2ncc(F)c(Nc3cc(Cl)c(OC)c(Cl)c3)n2)ccc1OC=O
InChIInChI=1S/C19H16Cl2FN5O3/c1-23-15-7-10(3-4-16(15)30-9-28)26-19-24-8-14(22)18(27-19)25-11-5-12(20)17(29-2)13(21)6-11/h3-9,23H,1-2H3,(H2,24,25,26,27)
InChIKeyKEOGDDXPLSAJCU-UHFFFAOYSA-N
XLogP5.00
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.27
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67277727
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 142899072
4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide
CID 25123668
6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66556564
3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol
CID 155546160
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423
N-(3,4-dimethoxyphenyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80920092
4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 176696628
5-fluoro-4-N-[3-(methylamino)-4-(2-methylbutan-2-yl)phenyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 123654426
2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile
CID 66938999

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate?
The IUPAC name of [4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate (CID 174489111) is [4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate.
What is the SMILES notation for [4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate?
The canonical SMILES for [4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate is CNc1cc(Nc2ncc(F)c(Nc3cc(Cl)c(OC)c(Cl)c3)n2)ccc1OC=O.
What is the InChIKey of [4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate?
The InChIKey is KEOGDDXPLSAJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FN5O3/c1-23-15-7-10(3-4-16(15)30-9-28)26-19-24-8-14(22)18(27-19)25-11-5-12(20)17(29-2)13(21)6-11/h3-9,23H,1-2H3,(H2,24,25,26,27).
What are the key properties of [4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate?
[4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate has a molecular weight of 452.27 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate is sourced from PubChem (CID 174489111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).