4-(chloromethyl)-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine

C13H16ClN3S — CID 114220018

IUPAC4-(chloromethyl)-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine
SMILESCc1cc(CCl)nc(N(C)C(C)c2cccs2)n1
InChIInChI=1S/C13H16ClN3S/c1-9-7-11(8-14)16-13(15-9)17(3)10(2)12-5-4-6-18-12/h4-7,10H,8H2,1-3H3
InChIKeyYIGZWXWHQQFSHH-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.78
Rot. Bonds4

About 4-(chloromethyl)-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine

4-(chloromethyl)-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine (PubChem CID 114220018) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 4-(chloromethyl)-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine
PubChem CID114220018
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name4-(chloromethyl)-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine
SMILESCc1cc(CCl)nc(N(C)C(C)c2cccs2)n1
InChIInChI=1S/C13H16ClN3S/c1-9-7-11(8-14)16-13(15-9)17(3)10(2)12-5-4-6-18-12/h4-7,10H,8H2,1-3H3
InChIKeyYIGZWXWHQQFSHH-UHFFFAOYSA-N
XLogP3.78
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-4-amine
CID 62482403
2-N,6-dimethyl-2-N-(1-thiophen-2-ylethyl)-1,3,5-triazine-2,4-diamine
CID 112746053
6-chloro-2-ethyl-N,5-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-4-amine
CID 80972540
N,5-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 94819136
2-chloro-N,5-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-4-amine
CID 79072473
2-(aminomethyl)-N,5-dimethyl-N-(1-thiophen-2-ylethyl)aniline
CID 62308654
4-chloro-N-methyl-N-(1-thiophen-2-ylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62864288
N'-hydroxy-2,6-dimethyl-4-[methyl(1-thiophen-2-ylethyl)amino]pyridine-3-carboximidamide
CID 81038136
[6-methyl-2-[methyl(propan-2-yl)amino]pyrimidin-4-yl]methanol
CID 130485751
4-(aminomethyl)-N-methyl-N-(1-thiophen-2-ylethyl)pyridin-2-amine
CID 54980987
6-(aminomethyl)-N-methyl-N-(1-thiophen-2-ylethyl)pyridazin-3-amine
CID 62286701
6-hydrazinyl-N,2-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-4-amine
CID 80905613

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine?
The IUPAC name of 4-(chloromethyl)-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine (CID 114220018) is 4-(chloromethyl)-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(chloromethyl)-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(chloromethyl)-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine is Cc1cc(CCl)nc(N(C)C(C)c2cccs2)n1.
What is the InChIKey of 4-(chloromethyl)-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine?
The InChIKey is YIGZWXWHQQFSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-9-7-11(8-14)16-13(15-9)17(3)10(2)12-5-4-6-18-12/h4-7,10H,8H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine?
4-(chloromethyl)-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine has a molecular weight of 281.81 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N,6-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine is sourced from PubChem (CID 114220018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).