4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine

C15H18ClFN6 — CID 19138286

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
SMILESCN1CCN(c2ncnc(Nc3ccc(F)c(Cl)c3)c2N)CC1
InChIInChI=1S/C15H18ClFN6/c1-22-4-6-23(7-5-22)15-13(18)14(19-9-20-15)21-10-2-3-12(17)11(16)8-10/h2-3,8-9H,4-7,18H2,1H3,(H,19,20,21)
InChIKeyBYPGCQHMFRXZOI-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.35
Rot. Bonds3

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

4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine (PubChem CID 19138286) has the molecular formula C15H18ClFN6 and a molecular weight of 336.80 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
PubChem CID19138286
Molecular FormulaC15H18ClFN6
Molecular Weight336.80 g/mol
Exact Mass336.13
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
SMILESCN1CCN(c2ncnc(Nc3ccc(F)c(Cl)c3)c2N)CC1
InChIInChI=1S/C15H18ClFN6/c1-22-4-6-23(7-5-22)15-13(18)14(19-9-20-15)21-10-2-3-12(17)11(16)8-10/h2-3,8-9H,4-7,18H2,1H3,(H,19,20,21)
InChIKeyBYPGCQHMFRXZOI-UHFFFAOYSA-N
XLogP2.35
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19153078
4-N-(3-chloro-4-fluorophenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19153074
ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19153099
4-N-(2,5-difluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138304
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138227
4-N-(3,4-dichlorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22546792
N-[4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19138291
4-N-(3,4-dichlorophenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22546918
6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine
CID 19139365
4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22545332
6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
CID 19136830

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine (CID 19138286) is 4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine is CN1CCN(c2ncnc(Nc3ccc(F)c(Cl)c3)c2N)CC1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine?
The InChIKey is BYPGCQHMFRXZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN6/c1-22-4-6-23(7-5-22)15-13(18)14(19-9-20-15)21-10-2-3-12(17)11(16)8-10/h2-3,8-9H,4-7,18H2,1H3,(H,19,20,21).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine has a molecular weight of 336.80 g/mol, XLogP of 2.35, 3 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-methylpiperazin-1-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19138286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).