N-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine

C16H29N3S — CID 65040959

IUPACN-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine
SMILESCCCC(NCC)C(CC)Sc1nc(C)c(C)c(C)n1
InChIInChI=1S/C16H29N3S/c1-7-10-14(17-9-3)15(8-2)20-16-18-12(5)11(4)13(6)19-16/h14-15,17H,7-10H2,1-6H3
InChIKeyGRVOXKXJTCSDPR-UHFFFAOYSA-N
MW295.50 g/mol
LogP4.05
Rot. Bonds8

About N-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine

N-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine (PubChem CID 65040959) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is N-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine.

Molecular Properties

Compound NameN-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine
PubChem CID65040959
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC NameN-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine
SMILESCCCC(NCC)C(CC)Sc1nc(C)c(C)c(C)n1
InChIInChI=1S/C16H29N3S/c1-7-10-14(17-9-3)15(8-2)20-16-18-12(5)11(4)13(6)19-16/h14-15,17H,7-10H2,1-6H3
InChIKeyGRVOXKXJTCSDPR-UHFFFAOYSA-N
XLogP4.05
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine?
The IUPAC name of N-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine (CID 65040959) is N-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine.
What is the SMILES notation for N-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine?
The canonical SMILES for N-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine is CCCC(NCC)C(CC)Sc1nc(C)c(C)c(C)n1.
What is the InChIKey of N-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine?
The InChIKey is GRVOXKXJTCSDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-7-10-14(17-9-3)15(8-2)20-16-18-12(5)11(4)13(6)19-16/h14-15,17H,7-10H2,1-6H3.
What are the key properties of N-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine?
N-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine has a molecular weight of 295.50 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine is sourced from PubChem (CID 65040959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).