2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine

C18H24ClN5 — CID 53491181

IUPAC2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine
SMILESCc1cc(NCCCN2CCN(c3ccccc3)CC2)nc(Cl)n1
InChIInChI=1S/C18H24ClN5/c1-15-14-17(22-18(19)21-15)20-8-5-9-23-10-12-24(13-11-23)16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13H2,1H3,(H,20,21,22)
InChIKeyVJTYKPDMGFEMCO-UHFFFAOYSA-N
MW345.88 g/mol
LogP3.06
Rot. Bonds6

About 2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine

2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine (PubChem CID 53491181) has the molecular formula C18H24ClN5 and a molecular weight of 345.88 g/mol. Its IUPAC name is 2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine
PubChem CID53491181
Molecular FormulaC18H24ClN5
Molecular Weight345.88 g/mol
Exact Mass345.17
IUPAC Name2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine
SMILESCc1cc(NCCCN2CCN(c3ccccc3)CC2)nc(Cl)n1
InChIInChI=1S/C18H24ClN5/c1-15-14-17(22-18(19)21-15)20-8-5-9-23-10-12-24(13-11-23)16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13H2,1H3,(H,20,21,22)
InChIKeyVJTYKPDMGFEMCO-UHFFFAOYSA-N
XLogP3.06
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidin-4-amine
CID 106192920
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 133320629
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-phenylpyridin-2-amine
CID 11633155
5-chloro-2-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267469
2-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]phenol
CID 3565841
4-[(2-chloro-6-methylpyrimidin-4-yl)amino]butan-1-ol
CID 106842931
7-chloro-N-[3-(4-phenylpiperazin-1-yl)propyl]quinolin-4-amine
CID 46241896
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-4-methylquinolin-2-amine
CID 22998888
3-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 42389147
2-(4-benzylpiperazin-1-yl)-6-methyl-N-propylpyrimidin-4-amine
CID 112906857
1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430349
2-methyl-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10859009

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine (CID 53491181) is 2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine is Cc1cc(NCCCN2CCN(c3ccccc3)CC2)nc(Cl)n1.
What is the InChIKey of 2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine?
The InChIKey is VJTYKPDMGFEMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5/c1-15-14-17(22-18(19)21-15)20-8-5-9-23-10-12-24(13-11-23)16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13H2,1H3,(H,20,21,22).
What are the key properties of 2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine?
2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine has a molecular weight of 345.88 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine is sourced from PubChem (CID 53491181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).