6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine

C17H25N5 — CID 19145751

IUPAC6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine
SMILESCC(C)CCNc1ncnc(NC(C)c2ccccc2)c1N
InChIInChI=1S/C17H25N5/c1-12(2)9-10-19-16-15(18)17(21-11-20-16)22-13(3)14-7-5-4-6-8-14/h4-8,11-13H,9-10,18H2,1-3H3,(H2,19,20,21,22)
InChIKeyNCJKSWRCRAOVNQ-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.69
Rot. Bonds7

About 6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine

6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine (PubChem CID 19145751) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is 6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine
PubChem CID19145751
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC Name6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine
SMILESCC(C)CCNc1ncnc(NC(C)c2ccccc2)c1N
InChIInChI=1S/C17H25N5/c1-12(2)9-10-19-16-15(18)17(21-11-20-16)22-13(3)14-7-5-4-6-8-14/h4-8,11-13H,9-10,18H2,1-3H3,(H2,19,20,21,22)
InChIKeyNCJKSWRCRAOVNQ-UHFFFAOYSA-N
XLogP3.69
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine (CID 19145751) is 6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine is CC(C)CCNc1ncnc(NC(C)c2ccccc2)c1N.
What is the InChIKey of 6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine?
The InChIKey is NCJKSWRCRAOVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5/c1-12(2)9-10-19-16-15(18)17(21-11-20-16)22-13(3)14-7-5-4-6-8-14/h4-8,11-13H,9-10,18H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine?
6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine has a molecular weight of 299.42 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19145751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).