N-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine

C17H29N3S — CID 64627642

IUPACN-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine
SMILESCCNC1CCC(C(C)(C)CC)CC1Sc1ccncn1
InChIInChI=1S/C17H29N3S/c1-5-17(3,4)13-7-8-14(19-6-2)15(11-13)21-16-9-10-18-12-20-16/h9-10,12-15,19H,5-8,11H2,1-4H3
InChIKeyQUSXJKHSLWNPMO-UHFFFAOYSA-N
MW307.51 g/mol
LogP4.15
Rot. Bonds6

About N-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine

N-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine (PubChem CID 64627642) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is N-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine
PubChem CID64627642
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC NameN-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine
SMILESCCNC1CCC(C(C)(C)CC)CC1Sc1ccncn1
InChIInChI=1S/C17H29N3S/c1-5-17(3,4)13-7-8-14(19-6-2)15(11-13)21-16-9-10-18-12-20-16/h9-10,12-15,19H,5-8,11H2,1-4H3
InChIKeyQUSXJKHSLWNPMO-UHFFFAOYSA-N
XLogP4.15
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine?
The IUPAC name of N-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine (CID 64627642) is N-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine.
What is the SMILES notation for N-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine?
The canonical SMILES for N-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine is CCNC1CCC(C(C)(C)CC)CC1Sc1ccncn1.
What is the InChIKey of N-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine?
The InChIKey is QUSXJKHSLWNPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-5-17(3,4)13-7-8-14(19-6-2)15(11-13)21-16-9-10-18-12-20-16/h9-10,12-15,19H,5-8,11H2,1-4H3.
What are the key properties of N-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine?
N-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine has a molecular weight of 307.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-methylbutan-2-yl)-2-pyrimidin-4-ylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 64627642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).