6-N-[2-(4-chlorophenyl)ethyl]-4-(4-fluoro-2,5-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine

C20H22ClFN4 — CID 118568196

IUPAC6-N-[2-(4-chlorophenyl)ethyl]-4-(4-fluoro-2,5-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine
SMILESCc1cc(C2C=C(NCCc3ccc(Cl)cc3)NC(N)=N2)c(C)cc1F
InChIInChI=1S/C20H22ClFN4/c1-12-10-17(22)13(2)9-16(12)18-11-19(26-20(23)25-18)24-8-7-14-3-5-15(21)6-4-14/h3-6,9-11,18,24H,7-8H2,1-2H3,(H3,23,25,26)
InChIKeyVRFUCNSDDHOHDP-UHFFFAOYSA-N
MW372.88 g/mol
LogP3.73
Rot. Bonds5

About 6-N-[2-(4-chlorophenyl)ethyl]-4-(4-fluoro-2,5-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine

6-N-[2-(4-chlorophenyl)ethyl]-4-(4-fluoro-2,5-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine (PubChem CID 118568196) has the molecular formula C20H22ClFN4 and a molecular weight of 372.88 g/mol. Its IUPAC name is 6-N-[2-(4-chlorophenyl)ethyl]-4-(4-fluoro-2,5-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-(4-chlorophenyl)ethyl]-4-(4-fluoro-2,5-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine
PubChem CID118568196
Molecular FormulaC20H22ClFN4
Molecular Weight372.88 g/mol
Exact Mass372.15
IUPAC Name6-N-[2-(4-chlorophenyl)ethyl]-4-(4-fluoro-2,5-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine
SMILESCc1cc(C2C=C(NCCc3ccc(Cl)cc3)NC(N)=N2)c(C)cc1F
InChIInChI=1S/C20H22ClFN4/c1-12-10-17(22)13(2)9-16(12)18-11-19(26-20(23)25-18)24-8-7-14-3-5-15(21)6-4-14/h3-6,9-11,18,24H,7-8H2,1-2H3,(H3,23,25,26)
InChIKeyVRFUCNSDDHOHDP-UHFFFAOYSA-N
XLogP3.73
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(4-chlorophenyl)ethyl]-4-(4-fluoro-2,5-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine?
The IUPAC name of 6-N-[2-(4-chlorophenyl)ethyl]-4-(4-fluoro-2,5-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine (CID 118568196) is 6-N-[2-(4-chlorophenyl)ethyl]-4-(4-fluoro-2,5-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine.
What is the SMILES notation for 6-N-[2-(4-chlorophenyl)ethyl]-4-(4-fluoro-2,5-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine?
The canonical SMILES for 6-N-[2-(4-chlorophenyl)ethyl]-4-(4-fluoro-2,5-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine is Cc1cc(C2C=C(NCCc3ccc(Cl)cc3)NC(N)=N2)c(C)cc1F.
What is the InChIKey of 6-N-[2-(4-chlorophenyl)ethyl]-4-(4-fluoro-2,5-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine?
The InChIKey is VRFUCNSDDHOHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4/c1-12-10-17(22)13(2)9-16(12)18-11-19(26-20(23)25-18)24-8-7-14-3-5-15(21)6-4-14/h3-6,9-11,18,24H,7-8H2,1-2H3,(H3,23,25,26).
What are the key properties of 6-N-[2-(4-chlorophenyl)ethyl]-4-(4-fluoro-2,5-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine?
6-N-[2-(4-chlorophenyl)ethyl]-4-(4-fluoro-2,5-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine has a molecular weight of 372.88 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(4-chlorophenyl)ethyl]-4-(4-fluoro-2,5-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine is sourced from PubChem (CID 118568196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).