5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine

C22H22ClFN4 — CID 142127405

IUPAC5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine
SMILESC=C(NC1=NC(c2ccccc2Cl)NC(C)=C1/C=C\N)c1cccc(F)c1C
InChIInChI=1S/C22H22ClFN4/c1-13-16(8-6-10-20(13)24)14(2)26-21-17(11-12-25)15(3)27-22(28-21)18-7-4-5-9-19(18)23/h4-12,22,27H,2,25H2,1,3H3,(H,26,28)/b12-11-
InChIKeyQFMIPFLGOWZQND-QXMHVHEDSA-N
MW396.90 g/mol
LogP4.79
Rot. Bonds4

About 5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine

5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine (PubChem CID 142127405) has the molecular formula C22H22ClFN4 and a molecular weight of 396.90 g/mol. Its IUPAC name is 5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine.

Molecular Properties

Compound Name5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine
PubChem CID142127405
Molecular FormulaC22H22ClFN4
Molecular Weight396.90 g/mol
Exact Mass396.15
IUPAC Name5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine
SMILESC=C(NC1=NC(c2ccccc2Cl)NC(C)=C1/C=C\N)c1cccc(F)c1C
InChIInChI=1S/C22H22ClFN4/c1-13-16(8-6-10-20(13)24)14(2)26-21-17(11-12-25)15(3)27-22(28-21)18-7-4-5-9-19(18)23/h4-12,22,27H,2,25H2,1,3H3,(H,26,28)/b12-11-
InChIKeyQFMIPFLGOWZQND-QXMHVHEDSA-N
XLogP4.79
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine?
The IUPAC name of 5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine (CID 142127405) is 5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine.
What is the SMILES notation for 5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine?
The canonical SMILES for 5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine is C=C(NC1=NC(c2ccccc2Cl)NC(C)=C1/C=C\N)c1cccc(F)c1C.
What is the InChIKey of 5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine?
The InChIKey is QFMIPFLGOWZQND-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H22ClFN4/c1-13-16(8-6-10-20(13)24)14(2)26-21-17(11-12-25)15(3)27-22(28-21)18-7-4-5-9-19(18)23/h4-12,22,27H,2,25H2,1,3H3,(H,26,28)/b12-11-.
What are the key properties of 5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine?
5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine has a molecular weight of 396.90 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-aminoethenyl]-2-(2-chlorophenyl)-N-[1-(3-fluoro-2-methylphenyl)ethenyl]-6-methyl-1,2-dihydropyrimidin-4-amine is sourced from PubChem (CID 142127405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).