N-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine

C14H17N3S — CID 66088574

IUPACN-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine
SMILESCNCc1ccnc(CSc2cccc(C)c2)n1
InChIInChI=1S/C14H17N3S/c1-11-4-3-5-13(8-11)18-10-14-16-7-6-12(17-14)9-15-2/h3-8,15H,9-10H2,1-2H3
InChIKeyHORPBLWMEVHUHB-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.80
Rot. Bonds5

About N-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine

N-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine (PubChem CID 66088574) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is N-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine
PubChem CID66088574
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC NameN-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine
SMILESCNCc1ccnc(CSc2cccc(C)c2)n1
InChIInChI=1S/C14H17N3S/c1-11-4-3-5-13(8-11)18-10-14-16-7-6-12(17-14)9-15-2/h3-8,15H,9-10H2,1-2H3
InChIKeyHORPBLWMEVHUHB-UHFFFAOYSA-N
XLogP2.80
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine?
The IUPAC name of N-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine (CID 66088574) is N-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine.
What is the SMILES notation for N-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine?
The canonical SMILES for N-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine is CNCc1ccnc(CSc2cccc(C)c2)n1.
What is the InChIKey of N-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine?
The InChIKey is HORPBLWMEVHUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-11-4-3-5-13(8-11)18-10-14-16-7-6-12(17-14)9-15-2/h3-8,15H,9-10H2,1-2H3.
What are the key properties of N-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine?
N-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine has a molecular weight of 259.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine is sourced from PubChem (CID 66088574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).