N-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine

C12H13N7S — CID 80892340

IUPACN-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine
SMILESCCNc1ncc(C)c(Sc2ncnc3nc[nH]c23)n1
InChIInChI=1S/C12H13N7S/c1-3-13-12-14-4-7(2)10(19-12)20-11-8-9(16-5-15-8)17-6-18-11/h4-6H,3H2,1-2H3,(H,13,14,19)(H,15,16,17,18)
InChIKeyLBKVRGZVLHEYQR-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.03
Rot. Bonds4

About N-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine

N-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine (PubChem CID 80892340) has the molecular formula C12H13N7S and a molecular weight of 287.35 g/mol. Its IUPAC name is N-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine
PubChem CID80892340
Molecular FormulaC12H13N7S
Molecular Weight287.35 g/mol
Exact Mass287.10
IUPAC NameN-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine
SMILESCCNc1ncc(C)c(Sc2ncnc3nc[nH]c23)n1
InChIInChI=1S/C12H13N7S/c1-3-13-12-14-4-7(2)10(19-12)20-11-8-9(16-5-15-8)17-6-18-11/h4-6H,3H2,1-2H3,(H,13,14,19)(H,15,16,17,18)
InChIKeyLBKVRGZVLHEYQR-UHFFFAOYSA-N
XLogP2.03
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-4-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine
CID 80892125
[5-chloro-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-yl]hydrazine
CID 80922564
N-ethyl-5-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pyrimidin-2-amine
CID 80893375
N-ethyl-5-methyl-4-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine
CID 106928372
N-methyl-5-propyl-6-(7H-purin-6-ylsulfanyl)pyrimidin-4-amine
CID 80883518
N-ethyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazol-2-amine
CID 79774146
4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine
CID 80890440
N-ethyl-5-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80893038
4-butylsulfanyl-N-ethyl-5-methylpyrimidin-2-amine
CID 80884313
N-ethyl-5-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
CID 80882882
6-(2-methylbutan-2-ylsulfanyl)-7H-purine
CID 3457706
3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80892604

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine?
The IUPAC name of N-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine (CID 80892340) is N-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine?
The canonical SMILES for N-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine is CCNc1ncc(C)c(Sc2ncnc3nc[nH]c23)n1.
What is the InChIKey of N-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine?
The InChIKey is LBKVRGZVLHEYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7S/c1-3-13-12-14-4-7(2)10(19-12)20-11-8-9(16-5-15-8)17-6-18-11/h4-6H,3H2,1-2H3,(H,13,14,19)(H,15,16,17,18).
What are the key properties of N-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine?
N-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine has a molecular weight of 287.35 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine is sourced from PubChem (CID 80892340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).