6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine

C14H13ClF3N3O — CID 135381055

IUPAC6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine
SMILESCOc1cc(C(F)F)c(F)cc1CCNc1cc(Cl)ncn1
InChIInChI=1S/C14H13ClF3N3O/c1-22-11-5-9(14(17)18)10(16)4-8(11)2-3-19-13-6-12(15)20-7-21-13/h4-7,14H,2-3H2,1H3,(H,19,20,21)
InChIKeyAHDPMJZZYYRNEB-UHFFFAOYSA-N
MW331.73 g/mol
LogP3.87
Rot. Bonds6

About 6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine

6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine (PubChem CID 135381055) has the molecular formula C14H13ClF3N3O and a molecular weight of 331.73 g/mol. Its IUPAC name is 6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine
PubChem CID135381055
Molecular FormulaC14H13ClF3N3O
Molecular Weight331.73 g/mol
Exact Mass331.07
IUPAC Name6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine
SMILESCOc1cc(C(F)F)c(F)cc1CCNc1cc(Cl)ncn1
InChIInChI=1S/C14H13ClF3N3O/c1-22-11-5-9(14(17)18)10(16)4-8(11)2-3-19-13-6-12(15)20-7-21-13/h4-7,14H,2-3H2,1H3,(H,19,20,21)
InChIKeyAHDPMJZZYYRNEB-UHFFFAOYSA-N
XLogP3.87
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile
CID 135380264
6-chloro-N-[2-(5-methoxy-1,3-benzodioxol-4-yl)ethyl]pyrimidin-4-amine
CID 135380817
6-chloro-N-[2-[2-(difluoromethyl)naphthalen-1-yl]ethyl]pyrimidin-4-amine
CID 135380086
2-[4-(difluoromethyl)-2,5-dimethoxyphenyl]-N-methylethanamine
CID 117364649
6-chloro-N-[2-(4-chlorophenyl)ethyl]pyrimidin-4-amine
CID 60726986
6-chloro-N-[2-(5-methoxy-1-benzothiophen-4-yl)ethyl]pyrimidin-4-amine
CID 135380239
6-chloro-N-[2-[2-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine
CID 135381332
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine
CID 112861279
4-[(6-chloropyrimidin-4-yl)amino]-1-methoxybutan-2-ol
CID 106248398
N-[2-(2,4-dichlorophenyl)ethyl]-6-methoxypyrimidin-4-amine
CID 66327625
4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 156758486
3-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-fluoronaphthalen-2-ol
CID 135382034

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine (CID 135381055) is 6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine is COc1cc(C(F)F)c(F)cc1CCNc1cc(Cl)ncn1.
What is the InChIKey of 6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine?
The InChIKey is AHDPMJZZYYRNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O/c1-22-11-5-9(14(17)18)10(16)4-8(11)2-3-19-13-6-12(15)20-7-21-13/h4-7,14H,2-3H2,1H3,(H,19,20,21).
What are the key properties of 6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine?
6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine has a molecular weight of 331.73 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 135381055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).