N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine

C16H21N3S — CID 80888888

IUPACN,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine
SMILESCCNc1ncnc(SCc2cccc(C)c2)c1CC
InChIInChI=1S/C16H21N3S/c1-4-14-15(17-5-2)18-11-19-16(14)20-10-13-8-6-7-12(3)9-13/h6-9,11H,4-5,10H2,1-3H3,(H,17,18,19)
InChIKeyUQRGEKYSPZSZNA-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.07
Rot. Bonds6

About N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine

N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine (PubChem CID 80888888) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine
PubChem CID80888888
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine
SMILESCCNc1ncnc(SCc2cccc(C)c2)c1CC
InChIInChI=1S/C16H21N3S/c1-4-14-15(17-5-2)18-11-19-16(14)20-10-13-8-6-7-12(3)9-13/h6-9,11H,4-5,10H2,1-3H3,(H,17,18,19)
InChIKeyUQRGEKYSPZSZNA-UHFFFAOYSA-N
XLogP4.07
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-N,5-diethyl-4-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 80791987
6-N-ethyl-5-methyl-4-N-[2-(3-methylphenyl)ethyl]pyrimidine-4,6-diamine
CID 80826850
6-N-ethyl-4-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 80791044
4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-propan-2-ylpyrimidine
CID 63730826
5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 691792
3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80894376
3,5-dichloro-2-N-ethyl-6-N-[(3-methylphenyl)methyl]pyridine-2,6-diamine
CID 102756388
4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine
CID 55112784
6-benzylsulfanyl-5-ethylpyrimidin-4-amine
CID 80884151
3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol
CID 80891280
4-N-[(3-chlorophenyl)methyl]-6-N,5-diethylpyrimidine-4,6-diamine
CID 80833431
N,2,5-trimethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine
CID 80889060

Frequently Asked Questions

What is the IUPAC name of N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine?
The IUPAC name of N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine (CID 80888888) is N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine.
What is the SMILES notation for N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine?
The canonical SMILES for N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine is CCNc1ncnc(SCc2cccc(C)c2)c1CC.
What is the InChIKey of N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine?
The InChIKey is UQRGEKYSPZSZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-4-14-15(17-5-2)18-11-19-16(14)20-10-13-8-6-7-12(3)9-13/h6-9,11H,4-5,10H2,1-3H3,(H,17,18,19).
What are the key properties of N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine?
N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine has a molecular weight of 287.43 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 80888888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).