5-chloro-N-[3-(4-ethyl-1-methylpiperidin-4-yl)propyl]-4-phenylpyrimidin-2-amine

C21H29ClN4 — CID 141172126

IUPAC5-chloro-N-[3-(4-ethyl-1-methylpiperidin-4-yl)propyl]-4-phenylpyrimidin-2-amine
SMILESCCC1(CCCNc2ncc(Cl)c(-c3ccccc3)n2)CCN(C)CC1
InChIInChI=1S/C21H29ClN4/c1-3-21(11-14-26(2)15-12-21)10-7-13-23-20-24-16-18(22)19(25-20)17-8-5-4-6-9-17/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H,23,24,25)
InChIKeyXMXLTWWVXZAZQC-UHFFFAOYSA-N
MW372.94 g/mol
LogP5.11
Rot. Bonds7

About 5-chloro-N-[3-(4-ethyl-1-methylpiperidin-4-yl)propyl]-4-phenylpyrimidin-2-amine

5-chloro-N-[3-(4-ethyl-1-methylpiperidin-4-yl)propyl]-4-phenylpyrimidin-2-amine (PubChem CID 141172126) has the molecular formula C21H29ClN4 and a molecular weight of 372.94 g/mol. Its IUPAC name is 5-chloro-N-[3-(4-ethyl-1-methylpiperidin-4-yl)propyl]-4-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[3-(4-ethyl-1-methylpiperidin-4-yl)propyl]-4-phenylpyrimidin-2-amine
PubChem CID141172126
Molecular FormulaC21H29ClN4
Molecular Weight372.94 g/mol
Exact Mass372.21
IUPAC Name5-chloro-N-[3-(4-ethyl-1-methylpiperidin-4-yl)propyl]-4-phenylpyrimidin-2-amine
SMILESCCC1(CCCNc2ncc(Cl)c(-c3ccccc3)n2)CCN(C)CC1
InChIInChI=1S/C21H29ClN4/c1-3-21(11-14-26(2)15-12-21)10-7-13-23-20-24-16-18(22)19(25-20)17-8-5-4-6-9-17/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H,23,24,25)
InChIKeyXMXLTWWVXZAZQC-UHFFFAOYSA-N
XLogP5.11
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.94
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[3-(4-ethylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 141172092
5-fluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-phenylpyrimidin-2-amine
CID 174567293
5-chloro-N-(1-methylpiperidin-4-yl)-4-(3-phenylphenyl)pyrimidin-2-amine
CID 172591042
4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
CID 68855997
5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
CID 80766486
4-(6-bromo-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine;trihydrochloride
CID 68902280
4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine
CID 68856323
4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
CID 68856127
2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide
CID 68857527
4-(3,3-diethylpyrrolidin-1-yl)-N-ethylpyrimidin-2-amine
CID 80854955
N-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 5328181
5-chloro-4-N-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 80768239

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(4-ethyl-1-methylpiperidin-4-yl)propyl]-4-phenylpyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[3-(4-ethyl-1-methylpiperidin-4-yl)propyl]-4-phenylpyrimidin-2-amine (CID 141172126) is 5-chloro-N-[3-(4-ethyl-1-methylpiperidin-4-yl)propyl]-4-phenylpyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[3-(4-ethyl-1-methylpiperidin-4-yl)propyl]-4-phenylpyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[3-(4-ethyl-1-methylpiperidin-4-yl)propyl]-4-phenylpyrimidin-2-amine is CCC1(CCCNc2ncc(Cl)c(-c3ccccc3)n2)CCN(C)CC1.
What is the InChIKey of 5-chloro-N-[3-(4-ethyl-1-methylpiperidin-4-yl)propyl]-4-phenylpyrimidin-2-amine?
The InChIKey is XMXLTWWVXZAZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4/c1-3-21(11-14-26(2)15-12-21)10-7-13-23-20-24-16-18(22)19(25-20)17-8-5-4-6-9-17/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H,23,24,25).
What are the key properties of 5-chloro-N-[3-(4-ethyl-1-methylpiperidin-4-yl)propyl]-4-phenylpyrimidin-2-amine?
5-chloro-N-[3-(4-ethyl-1-methylpiperidin-4-yl)propyl]-4-phenylpyrimidin-2-amine has a molecular weight of 372.94 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(4-ethyl-1-methylpiperidin-4-yl)propyl]-4-phenylpyrimidin-2-amine is sourced from PubChem (CID 141172126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).