N-benzyl-4,6-bis(3-methylbutyl)pyrimidin-2-amine

C21H31N3 — CID 25130562

IUPACN-benzyl-4,6-bis(3-methylbutyl)pyrimidin-2-amine
SMILESCC(C)CCc1cc(CCC(C)C)nc(NCc2ccccc2)n1
InChIInChI=1S/C21H31N3/c1-16(2)10-12-19-14-20(13-11-17(3)4)24-21(23-19)22-15-18-8-6-5-7-9-18/h5-9,14,16-17H,10-13,15H2,1-4H3,(H,22,23,24)
InChIKeyJDNITDJDXZLADF-UHFFFAOYSA-N
MW325.50 g/mol
LogP5.27
Rot. Bonds9

About N-benzyl-4,6-bis(3-methylbutyl)pyrimidin-2-amine

N-benzyl-4,6-bis(3-methylbutyl)pyrimidin-2-amine (PubChem CID 25130562) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is N-benzyl-4,6-bis(3-methylbutyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-4,6-bis(3-methylbutyl)pyrimidin-2-amine
PubChem CID25130562
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC NameN-benzyl-4,6-bis(3-methylbutyl)pyrimidin-2-amine
SMILESCC(C)CCc1cc(CCC(C)C)nc(NCc2ccccc2)n1
InChIInChI=1S/C21H31N3/c1-16(2)10-12-19-14-20(13-11-17(3)4)24-21(23-19)22-15-18-8-6-5-7-9-18/h5-9,14,16-17H,10-13,15H2,1-4H3,(H,22,23,24)
InChIKeyJDNITDJDXZLADF-UHFFFAOYSA-N
XLogP5.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4,6-bis(3-methylbutyl)pyrimidin-2-amine?
The IUPAC name of N-benzyl-4,6-bis(3-methylbutyl)pyrimidin-2-amine (CID 25130562) is N-benzyl-4,6-bis(3-methylbutyl)pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-4,6-bis(3-methylbutyl)pyrimidin-2-amine?
The canonical SMILES for N-benzyl-4,6-bis(3-methylbutyl)pyrimidin-2-amine is CC(C)CCc1cc(CCC(C)C)nc(NCc2ccccc2)n1.
What is the InChIKey of N-benzyl-4,6-bis(3-methylbutyl)pyrimidin-2-amine?
The InChIKey is JDNITDJDXZLADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3/c1-16(2)10-12-19-14-20(13-11-17(3)4)24-21(23-19)22-15-18-8-6-5-7-9-18/h5-9,14,16-17H,10-13,15H2,1-4H3,(H,22,23,24).
What are the key properties of N-benzyl-4,6-bis(3-methylbutyl)pyrimidin-2-amine?
N-benzyl-4,6-bis(3-methylbutyl)pyrimidin-2-amine has a molecular weight of 325.50 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4,6-bis(3-methylbutyl)pyrimidin-2-amine is sourced from PubChem (CID 25130562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).