N-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine

C21H31N5O — CID 112925591

IUPACN-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine
SMILESCCCCN(C)c1cc(C)nc(N2CCN(c3ccc(OC)cc3)CC2)n1
InChIInChI=1S/C21H31N5O/c1-5-6-11-24(3)20-16-17(2)22-21(23-20)26-14-12-25(13-15-26)18-7-9-19(27-4)10-8-18/h7-10,16H,5-6,11-15H2,1-4H3
InChIKeyMXBHVRJWVDEGQF-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.36
Rot. Bonds7

About N-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine

N-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine (PubChem CID 112925591) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is N-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine
PubChem CID112925591
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC NameN-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine
SMILESCCCCN(C)c1cc(C)nc(N2CCN(c3ccc(OC)cc3)CC2)n1
InChIInChI=1S/C21H31N5O/c1-5-6-11-24(3)20-16-17(2)22-21(23-20)26-14-12-25(13-15-26)18-7-9-19(27-4)10-8-18/h7-10,16H,5-6,11-15H2,1-4H3
InChIKeyMXBHVRJWVDEGQF-UHFFFAOYSA-N
XLogP3.36
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[4-(3-chlorophenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine
CID 112923626
2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine
CID 112922133
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319143
N-butyl-N-methyl-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112955533
2-N,2-N,4-N,4-N-tetraethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine
CID 4296013
N-butyl-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine
CID 112898403
N-butyl-N,2-dimethyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112875331
4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112876409
4-[4,6-bis[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 10076145
N,N-diethyl-6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112923477
N-butyl-N,6-dimethyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine
CID 112925677
N,6-dimethyl-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909455

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine?
The IUPAC name of N-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine (CID 112925591) is N-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for N-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine?
The canonical SMILES for N-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine is CCCCN(C)c1cc(C)nc(N2CCN(c3ccc(OC)cc3)CC2)n1.
What is the InChIKey of N-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine?
The InChIKey is MXBHVRJWVDEGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-5-6-11-24(3)20-16-17(2)22-21(23-20)26-14-12-25(13-15-26)18-7-9-19(27-4)10-8-18/h7-10,16H,5-6,11-15H2,1-4H3.
What are the key properties of N-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine?
N-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine has a molecular weight of 369.51 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 112925591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).