N-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine

C17H21ClFN5 — CID 112870917

IUPACN-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
SMILESCCN1CCN(c2cc(Nc3ccc(F)c(Cl)c3)nc(C)n2)CC1
InChIInChI=1S/C17H21ClFN5/c1-3-23-6-8-24(9-7-23)17-11-16(20-12(2)21-17)22-13-4-5-15(19)14(18)10-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21,22)
InChIKeyMHHNVAHIMGUCTF-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.46
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine

N-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine (PubChem CID 112870917) has the molecular formula C17H21ClFN5 and a molecular weight of 349.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
PubChem CID112870917
Molecular FormulaC17H21ClFN5
Molecular Weight349.84 g/mol
Exact Mass349.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
SMILESCCN1CCN(c2cc(Nc3ccc(F)c(Cl)c3)nc(C)n2)CC1
InChIInChI=1S/C17H21ClFN5/c1-3-23-6-8-24(9-7-23)17-11-16(20-12(2)21-17)22-13-4-5-15(19)14(18)10-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21,22)
InChIKeyMHHNVAHIMGUCTF-UHFFFAOYSA-N
XLogP3.46
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868898
ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
CID 141300690
6-(4-ethylpiperazin-1-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112870948
6-(4-ethylpiperazin-1-yl)-2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine
CID 112870952
N-(5-chloro-2-methoxyphenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
CID 112870920
6-N-(3-chloro-4-fluorophenyl)-2-methyl-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 112876661
N-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide
CID 57397250
N-(4-bromo-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
CID 112870959
6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine
CID 122351823
[6-(3-chloro-4-fluoroanilino)pyridazin-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109116714
N-(3-chlorophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868516
N-(3,5-dichlorophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868580

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine (CID 112870917) is N-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine is CCN1CCN(c2cc(Nc3ccc(F)c(Cl)c3)nc(C)n2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine?
The InChIKey is MHHNVAHIMGUCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5/c1-3-23-6-8-24(9-7-23)17-11-16(20-12(2)21-17)22-13-4-5-15(19)14(18)10-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine has a molecular weight of 349.84 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 112870917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).