N-(cyclopentylmethyl)-N-ethyl-3-[[[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]pyrazin-2-amine

C20H30N6OS — CID 71738365

IUPACN-(cyclopentylmethyl)-N-ethyl-3-[[[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]pyrazin-2-amine
SMILESCCN(CC1CCCC1)c1nccnc1CNc1ncc(OCCSC)cn1
InChIInChI=1S/C20H30N6OS/c1-3-26(15-16-6-4-5-7-16)19-18(21-8-9-22-19)14-25-20-23-12-17(13-24-20)27-10-11-28-2/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3,(H,23,24,25)
InChIKeyNCVYUFGBZSGXJU-UHFFFAOYSA-N
MW402.57 g/mol
LogP3.64
Rot. Bonds11

About N-(cyclopentylmethyl)-N-ethyl-3-[[[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]pyrazin-2-amine

N-(cyclopentylmethyl)-N-ethyl-3-[[[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]pyrazin-2-amine (PubChem CID 71738365) has the molecular formula C20H30N6OS and a molecular weight of 402.57 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-N-ethyl-3-[[[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]pyrazin-2-amine.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-N-ethyl-3-[[[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]pyrazin-2-amine
PubChem CID71738365
Molecular FormulaC20H30N6OS
Molecular Weight402.57 g/mol
Exact Mass402.22
IUPAC NameN-(cyclopentylmethyl)-N-ethyl-3-[[[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]pyrazin-2-amine
SMILESCCN(CC1CCCC1)c1nccnc1CNc1ncc(OCCSC)cn1
InChIInChI=1S/C20H30N6OS/c1-3-26(15-16-6-4-5-7-16)19-18(21-8-9-22-19)14-25-20-23-12-17(13-24-20)27-10-11-28-2/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3,(H,23,24,25)
InChIKeyNCVYUFGBZSGXJU-UHFFFAOYSA-N
XLogP3.64
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-N-ethyl-3-[[[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]pyrazin-2-amine?
The IUPAC name of N-(cyclopentylmethyl)-N-ethyl-3-[[[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]pyrazin-2-amine (CID 71738365) is N-(cyclopentylmethyl)-N-ethyl-3-[[[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]pyrazin-2-amine.
What is the SMILES notation for N-(cyclopentylmethyl)-N-ethyl-3-[[[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]pyrazin-2-amine?
The canonical SMILES for N-(cyclopentylmethyl)-N-ethyl-3-[[[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]pyrazin-2-amine is CCN(CC1CCCC1)c1nccnc1CNc1ncc(OCCSC)cn1.
What is the InChIKey of N-(cyclopentylmethyl)-N-ethyl-3-[[[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]pyrazin-2-amine?
The InChIKey is NCVYUFGBZSGXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6OS/c1-3-26(15-16-6-4-5-7-16)19-18(21-8-9-22-19)14-25-20-23-12-17(13-24-20)27-10-11-28-2/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3,(H,23,24,25).
What are the key properties of N-(cyclopentylmethyl)-N-ethyl-3-[[[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]pyrazin-2-amine?
N-(cyclopentylmethyl)-N-ethyl-3-[[[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]pyrazin-2-amine has a molecular weight of 402.57 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-N-ethyl-3-[[[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]pyrazin-2-amine is sourced from PubChem (CID 71738365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).