4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine

C20H19ClF2N6 — CID 19153078

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(F)c(Cl)c2)ncnc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H19ClF2N6/c21-16-11-14(3-6-17(16)23)27-19-18(24)20(26-12-25-19)29-9-7-28(8-10-29)15-4-1-13(22)2-5-15/h1-6,11-12H,7-10,24H2,(H,25,26,27)
InChIKeyNKIZWZSMNWHGDM-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.06
Rot. Bonds4

About 4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine

4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine (PubChem CID 19153078) has the molecular formula C20H19ClF2N6 and a molecular weight of 416.86 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
PubChem CID19153078
Molecular FormulaC20H19ClF2N6
Molecular Weight416.86 g/mol
Exact Mass416.13
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(F)c(Cl)c2)ncnc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H19ClF2N6/c21-16-11-14(3-6-17(16)23)27-19-18(24)20(26-12-25-19)29-9-7-28(8-10-29)15-4-1-13(22)2-5-15/h1-6,11-12H,7-10,24H2,(H,25,26,27)
InChIKeyNKIZWZSMNWHGDM-UHFFFAOYSA-N
XLogP4.06
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138286
4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22542204
4-N-(3-chloro-4-fluorophenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19153074
4-N-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19146907
ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19153099
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22544913
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19139170
6-[4-(4-fluorophenyl)piperazin-1-yl]-4-N-(2-methylphenyl)pyrimidine-4,5-diamine
CID 19147855
N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490927
4-N-(3,4-dichlorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22546792
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine
CID 19139127

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine (CID 19153078) is 4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine is Nc1c(Nc2ccc(F)c(Cl)c2)ncnc1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The InChIKey is NKIZWZSMNWHGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N6/c21-16-11-14(3-6-17(16)23)27-19-18(24)20(26-12-25-19)29-9-7-28(8-10-29)15-4-1-13(22)2-5-15/h1-6,11-12H,7-10,24H2,(H,25,26,27).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine has a molecular weight of 416.86 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine is sourced from PubChem (CID 19153078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).