N-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine

C36H50N6S2 — CID 67759023

IUPACN-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(C)n1)c1ccc(C(C)C)cc1SC.CCN(c1nc(C)cc(C)n1)c1ccc(C(C)C)cc1SC
InChIInChI=1S/2C18H25N3S/c2*1-7-21(18-19-13(4)10-14(5)20-18)16-9-8-15(12(2)3)11-17(16)22-6/h2*8-12H,7H2,1-6H3
InChIKeyMWFMRPKACXMWIA-UHFFFAOYSA-N
MW630.97 g/mol
LogP10.19
Rot. Bonds10

About N-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine

N-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine (PubChem CID 67759023) has the molecular formula C36H50N6S2 and a molecular weight of 630.97 g/mol. Its IUPAC name is N-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine
PubChem CID67759023
Molecular FormulaC36H50N6S2
Molecular Weight630.97 g/mol
Exact Mass630.35
IUPAC NameN-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(C)n1)c1ccc(C(C)C)cc1SC.CCN(c1nc(C)cc(C)n1)c1ccc(C(C)C)cc1SC
InChIInChI=1S/2C18H25N3S/c2*1-7-21(18-19-13(4)10-14(5)20-18)16-9-8-15(12(2)3)11-17(16)22-6/h2*8-12H,7H2,1-6H3
InChIKeyMWFMRPKACXMWIA-UHFFFAOYSA-N
XLogP10.19
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.97
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine?
The IUPAC name of N-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine (CID 67759023) is N-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine is CCN(c1nc(C)cc(C)n1)c1ccc(C(C)C)cc1SC.CCN(c1nc(C)cc(C)n1)c1ccc(C(C)C)cc1SC.
What is the InChIKey of N-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine?
The InChIKey is MWFMRPKACXMWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H25N3S/c2*1-7-21(18-19-13(4)10-14(5)20-18)16-9-8-15(12(2)3)11-17(16)22-6/h2*8-12H,7H2,1-6H3.
What are the key properties of N-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine?
N-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine has a molecular weight of 630.97 g/mol, XLogP of 10.19, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4,6-dimethyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 67759023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).