N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-piperazin-1-ylpyrimidin-4-amine

C15H17ClFN5O — CID 155545492

IUPACN-(3-chloro-4-methoxyphenyl)-5-fluoro-2-piperazin-1-ylpyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(N3CCNCC3)ncc2F)cc1Cl
InChIInChI=1S/C15H17ClFN5O/c1-23-13-3-2-10(8-11(13)16)20-14-12(17)9-19-15(21-14)22-6-4-18-5-7-22/h2-3,8-9,18H,4-7H2,1H3,(H,19,20,21)
InChIKeyLDQCIMGGEXGBQQ-UHFFFAOYSA-N
MW337.79 g/mol
LogP2.43
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-piperazin-1-ylpyrimidin-4-amine

N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-piperazin-1-ylpyrimidin-4-amine (PubChem CID 155545492) has the molecular formula C15H17ClFN5O and a molecular weight of 337.79 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-piperazin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-5-fluoro-2-piperazin-1-ylpyrimidin-4-amine
PubChem CID155545492
Molecular FormulaC15H17ClFN5O
Molecular Weight337.79 g/mol
Exact Mass337.11
IUPAC NameN-(3-chloro-4-methoxyphenyl)-5-fluoro-2-piperazin-1-ylpyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(N3CCNCC3)ncc2F)cc1Cl
InChIInChI=1S/C15H17ClFN5O/c1-23-13-3-2-10(8-11(13)16)20-14-12(17)9-19-15(21-14)22-6-4-18-5-7-22/h2-3,8-9,18H,4-7H2,1H3,(H,19,20,21)
InChIKeyLDQCIMGGEXGBQQ-UHFFFAOYSA-N
XLogP2.43
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-piperazin-1-ylpyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-piperazin-1-ylpyrimidin-4-amine (CID 155545492) is N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-piperazin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-piperazin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-piperazin-1-ylpyrimidin-4-amine is COc1ccc(Nc2nc(N3CCNCC3)ncc2F)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-piperazin-1-ylpyrimidin-4-amine?
The InChIKey is LDQCIMGGEXGBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN5O/c1-23-13-3-2-10(8-11(13)16)20-14-12(17)9-19-15(21-14)22-6-4-18-5-7-22/h2-3,8-9,18H,4-7H2,1H3,(H,19,20,21).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-piperazin-1-ylpyrimidin-4-amine?
N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-piperazin-1-ylpyrimidin-4-amine has a molecular weight of 337.79 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-piperazin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 155545492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).