N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine

C27H23ClFN3O3 — CID 11496868

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine
SMILESCOc1ccc(/C=C/c2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1OC
InChIInChI=1S/C27H23ClFN3O3/c1-33-25-10-7-18(13-26(25)34-2)6-8-20-15-30-17-31-27(20)32-22-9-11-24(23(28)14-22)35-16-19-4-3-5-21(29)12-19/h3-15,17H,16H2,1-2H3,(H,30,31,32)/b8-6+
InChIKeyAQVWOWAIRQNTNY-SOFGYWHQSA-N
MW491.95 g/mol
LogP6.78
Rot. Bonds9

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine (PubChem CID 11496868) has the molecular formula C27H23ClFN3O3 and a molecular weight of 491.95 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine
PubChem CID11496868
Molecular FormulaC27H23ClFN3O3
Molecular Weight491.95 g/mol
Exact Mass491.14
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine
SMILESCOc1ccc(/C=C/c2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1OC
InChIInChI=1S/C27H23ClFN3O3/c1-33-25-10-7-18(13-26(25)34-2)6-8-20-15-30-17-31-27(20)32-22-9-11-24(23(28)14-22)35-16-19-4-3-5-21(29)12-19/h3-15,17H,16H2,1-2H3,(H,30,31,32)/b8-6+
InChIKeyAQVWOWAIRQNTNY-SOFGYWHQSA-N
XLogP6.78
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.95
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine
CID 11856291
7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal
CID 143645773
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol
CID 67504239
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-methoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 23159060
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
CID 171539522
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]pyrimidin-4-amine
CID 142726436
6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine
CID 118364938
tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate
CID 68905163
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(ethylamino)ethoxyiminomethyl]quinazolin-4-amine
CID 90965840
3-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methylamino]propanenitrile
CID 11591603
[(1-amino-2-methoxyethylidene)amino]-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-methylideneazanium
CID 91504412

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine (CID 11496868) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine is COc1ccc(/C=C/c2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1OC.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine?
The InChIKey is AQVWOWAIRQNTNY-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H23ClFN3O3/c1-33-25-10-7-18(13-26(25)34-2)6-8-20-15-30-17-31-27(20)32-22-9-11-24(23(28)14-22)35-16-19-4-3-5-21(29)12-19/h3-15,17H,16H2,1-2H3,(H,30,31,32)/b8-6+.
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine has a molecular weight of 491.95 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine is sourced from PubChem (CID 11496868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).