N-(cyclopentylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine

C15H25N3S — CID 65040982

IUPACN-(cyclopentylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine
SMILESCc1nc(SCCNCC2CCCC2)nc(C)c1C
InChIInChI=1S/C15H25N3S/c1-11-12(2)17-15(18-13(11)3)19-9-8-16-10-14-6-4-5-7-14/h14,16H,4-10H2,1-3H3
InChIKeyVLNVZZSCJZXCPW-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.27
Rot. Bonds6

About N-(cyclopentylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine

N-(cyclopentylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine (PubChem CID 65040982) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine
PubChem CID65040982
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC NameN-(cyclopentylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine
SMILESCc1nc(SCCNCC2CCCC2)nc(C)c1C
InChIInChI=1S/C15H25N3S/c1-11-12(2)17-15(18-13(11)3)19-9-8-16-10-14-6-4-5-7-14/h14,16H,4-10H2,1-3H3
InChIKeyVLNVZZSCJZXCPW-UHFFFAOYSA-N
XLogP3.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(cyclopentylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine?
The IUPAC name of N-(cyclopentylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine (CID 65040982) is N-(cyclopentylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine.
What is the SMILES notation for N-(cyclopentylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine?
The canonical SMILES for N-(cyclopentylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine is Cc1nc(SCCNCC2CCCC2)nc(C)c1C.
What is the InChIKey of N-(cyclopentylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine?
The InChIKey is VLNVZZSCJZXCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-11-12(2)17-15(18-13(11)3)19-9-8-16-10-14-6-4-5-7-14/h14,16H,4-10H2,1-3H3.
What are the key properties of N-(cyclopentylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine?
N-(cyclopentylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine has a molecular weight of 279.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine is sourced from PubChem (CID 65040982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).