4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline

C12H13N3S — CID 62760028

IUPAC4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline
SMILESCSc1ccc(NCc2ccncn2)cc1
InChIInChI=1S/C12H13N3S/c1-16-12-4-2-10(3-5-12)14-8-11-6-7-13-9-15-11/h2-7,9,14H,8H2,1H3
InChIKeyMNCSIQKPVLTOTM-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.81
Rot. Bonds4

About 4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline

4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline (PubChem CID 62760028) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline
PubChem CID62760028
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline
SMILESCSc1ccc(NCc2ccncn2)cc1
InChIInChI=1S/C12H13N3S/c1-16-12-4-2-10(3-5-12)14-8-11-6-7-13-9-15-11/h2-7,9,14H,8H2,1H3
InChIKeyMNCSIQKPVLTOTM-UHFFFAOYSA-N
XLogP2.81
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-iodo-N-(pyrimidin-4-ylmethyl)aniline
CID 62760584
4-(pyrimidin-4-ylmethylamino)benzoic acid
CID 55210671
2-methyl-5-(pyrimidin-4-ylmethylamino)phenol
CID 107699875
5-methyl-N-(pyrimidin-4-ylmethyl)pyridin-3-amine
CID 107584713
N-(pyrimidin-4-ylmethyl)-4-(1,3-thiazol-2-yl)aniline
CID 62749085
3,4,5-trimethoxy-N-(pyrimidin-4-ylmethyl)aniline
CID 62759295
tert-butyl N-[2-fluoro-5-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240536
tert-butyl N-[4-fluoro-3-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240915
1-ethyl-N-(pyrimidin-4-ylmethyl)pyrazol-4-amine
CID 62760929
2,4-difluoro-N-(pyrimidin-4-ylmethyl)aniline
CID 62759682
2-chloro-N-methyl-5-(pyrimidin-4-ylmethylamino)benzamide
CID 55109869
N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline
CID 62763159

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline?
The IUPAC name of 4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline (CID 62760028) is 4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline.
What is the SMILES notation for 4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline?
The canonical SMILES for 4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline is CSc1ccc(NCc2ccncn2)cc1.
What is the InChIKey of 4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline?
The InChIKey is MNCSIQKPVLTOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-16-12-4-2-10(3-5-12)14-8-11-6-7-13-9-15-11/h2-7,9,14H,8H2,1H3.
What are the key properties of 4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline?
4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline has a molecular weight of 231.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline is sourced from PubChem (CID 62760028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).