4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine

C22H34N6 — CID 135271034

IUPAC4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H34N6/c1-3-4-12-24-21-20(18(2)25-22(23)26-21)11-8-13-27-14-16-28(17-15-27)19-9-6-5-7-10-19/h5-7,9-10H,3-4,8,11-17H2,1-2H3,(H3,23,24,25,26)
InChIKeyFMBMOSNZZYHHJM-UHFFFAOYSA-N
MW382.56 g/mol
LogP3.33
Rot. Bonds9

About 4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine

4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine (PubChem CID 135271034) has the molecular formula C22H34N6 and a molecular weight of 382.56 g/mol. Its IUPAC name is 4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
PubChem CID135271034
Molecular FormulaC22H34N6
Molecular Weight382.56 g/mol
Exact Mass382.28
IUPAC Name4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H34N6/c1-3-4-12-24-21-20(18(2)25-22(23)26-21)11-8-13-27-14-16-28(17-15-27)19-9-6-5-7-10-19/h5-7,9-10H,3-4,8,11-17H2,1-2H3,(H3,23,24,25,26)
InChIKeyFMBMOSNZZYHHJM-UHFFFAOYSA-N
XLogP3.33
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine (CID 135271034) is 4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc(C)c1CCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine?
The InChIKey is FMBMOSNZZYHHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6/c1-3-4-12-24-21-20(18(2)25-22(23)26-21)11-8-13-27-14-16-28(17-15-27)19-9-6-5-7-10-19/h5-7,9-10H,3-4,8,11-17H2,1-2H3,(H3,23,24,25,26).
What are the key properties of 4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine?
4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine has a molecular weight of 382.56 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-methyl-5-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 135271034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).