2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine

C16H16ClFN4 — CID 91109634

IUPAC2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine
SMILESC=Cc1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(N)c1C=C
InChIInChI=1S/C16H16ClFN4/c1-5-9-12(6-2)20-16(21-15(9)19)10-7-8-11(17)14(13(10)18)22(3)4/h5-8H,1-2H2,3-4H3,(H2,19,20,21)
InChIKeyUQARAHZDAFPJKY-UHFFFAOYSA-N
MW318.78 g/mol
LogP3.87
Rot. Bonds4

About 2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine

2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine (PubChem CID 91109634) has the molecular formula C16H16ClFN4 and a molecular weight of 318.78 g/mol. Its IUPAC name is 2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine
PubChem CID91109634
Molecular FormulaC16H16ClFN4
Molecular Weight318.78 g/mol
Exact Mass318.10
IUPAC Name2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine
SMILESC=Cc1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(N)c1C=C
InChIInChI=1S/C16H16ClFN4/c1-5-9-12(6-2)20-16(21-15(9)19)10-7-8-11(17)14(13(10)18)22(3)4/h5-8H,1-2H2,3-4H3,(H2,19,20,21)
InChIKeyUQARAHZDAFPJKY-UHFFFAOYSA-N
XLogP3.87
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate
CID 66778876
6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine
CID 59126930
methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate
CID 66778465
methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate
CID 59432076
[4-amino-3-chloro-6-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-2-pyridinyl]methyl formate
CID 174612500
3-chloro-6-(4-chloro-2-fluoro-3-methylphenyl)-2-ethenylpyridin-4-amine
CID 135291908
6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid
CID 67048731
methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate
CID 70497077
6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 173053858
6-amino-5-ethenyl-2-[2-fluoro-4-(methylamino)phenyl]pyrimidine-4-carboxylic acid
CID 123549540
methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 58220919
methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate
CID 59432106

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine?
The IUPAC name of 2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine (CID 91109634) is 2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine?
The canonical SMILES for 2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine is C=Cc1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(N)c1C=C.
What is the InChIKey of 2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine?
The InChIKey is UQARAHZDAFPJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4/c1-5-9-12(6-2)20-16(21-15(9)19)10-7-8-11(17)14(13(10)18)22(3)4/h5-8H,1-2H2,3-4H3,(H2,19,20,21).
What are the key properties of 2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine?
2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine has a molecular weight of 318.78 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine is sourced from PubChem (CID 91109634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).