N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine

C16H20FN5 — CID 112888087

IUPACN-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCN1CCN(c2nccc(NCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C16H20FN5/c1-21-8-10-22(11-9-21)16-18-7-6-15(20-16)19-12-13-2-4-14(17)5-3-13/h2-7H,8-12H2,1H3,(H,18,19,20)
InChIKeyMYLWWTMCWHFNLI-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.98
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine

N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 112888087) has the molecular formula C16H20FN5 and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID112888087
Molecular FormulaC16H20FN5
Molecular Weight301.37 g/mol
Exact Mass301.17
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCN1CCN(c2nccc(NCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C16H20FN5/c1-21-8-10-22(11-9-21)16-18-7-6-15(20-16)19-12-13-2-4-14(17)5-3-13/h2-7H,8-12H2,1H3,(H,18,19,20)
InChIKeyMYLWWTMCWHFNLI-UHFFFAOYSA-N
XLogP1.98
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112891387
N-[(4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112891407
2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)pyrimidin-4-amine
CID 46891062
N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888098
2-piperidin-1-yl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 112884645
2-(azepan-1-yl)-N-benzylpyrimidin-4-amine
CID 112889457
1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 54587266
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
CID 112890301
N-benzyl-2-morpholin-4-ylpyrimidin-4-amine
CID 46891015
N-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112891904
N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine
CID 54582423
4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 112888108

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (CID 112888087) is N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is CN1CCN(c2nccc(NCc3ccc(F)cc3)n2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is MYLWWTMCWHFNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5/c1-21-8-10-22(11-9-21)16-18-7-6-15(20-16)19-12-13-2-4-14(17)5-3-13/h2-7H,8-12H2,1H3,(H,18,19,20).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 301.37 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 112888087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).