N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine

C13H21N3S — CID 80636848

IUPACN-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine
SMILESCNc1cc(C(C)C)nc(C2CCCCS2)n1
InChIInChI=1S/C13H21N3S/c1-9(2)10-8-12(14-3)16-13(15-10)11-6-4-5-7-17-11/h8-9,11H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyCIXKXWFIQNCQLK-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.60
Rot. Bonds3

About N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine

N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine (PubChem CID 80636848) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine
PubChem CID80636848
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC NameN-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine
SMILESCNc1cc(C(C)C)nc(C2CCCCS2)n1
InChIInChI=1S/C13H21N3S/c1-9(2)10-8-12(14-3)16-13(15-10)11-6-4-5-7-17-11/h8-9,11H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyCIXKXWFIQNCQLK-UHFFFAOYSA-N
XLogP3.60
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine?
The IUPAC name of N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine (CID 80636848) is N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine is CNc1cc(C(C)C)nc(C2CCCCS2)n1.
What is the InChIKey of N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine?
The InChIKey is CIXKXWFIQNCQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-9(2)10-8-12(14-3)16-13(15-10)11-6-4-5-7-17-11/h8-9,11H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine?
N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine has a molecular weight of 251.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 80636848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).