5-(chloromethyl)-N-(2-methoxyethyl)-4-methyl-N-propan-2-ylpyrimidin-2-amine

C12H20ClN3O — CID 83183892

IUPAC5-(chloromethyl)-N-(2-methoxyethyl)-4-methyl-N-propan-2-ylpyrimidin-2-amine
SMILESCOCCN(c1ncc(CCl)c(C)n1)C(C)C
InChIInChI=1S/C12H20ClN3O/c1-9(2)16(5-6-17-4)12-14-8-11(7-13)10(3)15-12/h8-9H,5-7H2,1-4H3
InChIKeyISDMKDFHOYNMIT-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.39
Rot. Bonds6

About 5-(chloromethyl)-N-(2-methoxyethyl)-4-methyl-N-propan-2-ylpyrimidin-2-amine

5-(chloromethyl)-N-(2-methoxyethyl)-4-methyl-N-propan-2-ylpyrimidin-2-amine (PubChem CID 83183892) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 5-(chloromethyl)-N-(2-methoxyethyl)-4-methyl-N-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-(2-methoxyethyl)-4-methyl-N-propan-2-ylpyrimidin-2-amine
PubChem CID83183892
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name5-(chloromethyl)-N-(2-methoxyethyl)-4-methyl-N-propan-2-ylpyrimidin-2-amine
SMILESCOCCN(c1ncc(CCl)c(C)n1)C(C)C
InChIInChI=1S/C12H20ClN3O/c1-9(2)16(5-6-17-4)12-14-8-11(7-13)10(3)15-12/h8-9H,5-7H2,1-4H3
InChIKeyISDMKDFHOYNMIT-UHFFFAOYSA-N
XLogP2.39
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.39
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

5-(chloromethyl)-4-methyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 83184144
[4-methyl-2-[propan-2-yl(propyl)amino]pyrimidin-5-yl]methanol
CID 83185065
4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline
CID 82951076
[2-[ethyl(propan-2-yl)amino]-4-methylpyrimidin-5-yl]methanol
CID 83184884
4-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylpyridin-3-amine
CID 105067521
4,6-dichloro-N-(2-methoxyethyl)-N-propan-2-yl-1,3,5-triazin-2-amine
CID 82961053
5-[(cyclopropylamino)methyl]-4-methyl-N-propan-2-yl-N-propylpyrimidin-2-amine
CID 83185509
N-ethyl-4-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]pyrimidin-2-amine
CID 83185946
5-(aminomethyl)-N,4-dimethyl-N-propan-2-ylpyrimidin-2-amine
CID 83185143
N-tert-butyl-5-(chloromethyl)-N,4-dimethylpyrimidin-2-amine
CID 130993339
5-(aminomethyl)-4-methyl-N-(2-methylpropyl)-N-propan-2-ylpyrimidin-2-amine
CID 83185816
5-(chloromethyl)-N-cyclopropyl-4-methyl-N-(2-methylpropyl)pyrimidin-2-amine
CID 83184931

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-(2-methoxyethyl)-4-methyl-N-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 5-(chloromethyl)-N-(2-methoxyethyl)-4-methyl-N-propan-2-ylpyrimidin-2-amine (CID 83183892) is 5-(chloromethyl)-N-(2-methoxyethyl)-4-methyl-N-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-(2-methoxyethyl)-4-methyl-N-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-(2-methoxyethyl)-4-methyl-N-propan-2-ylpyrimidin-2-amine is COCCN(c1ncc(CCl)c(C)n1)C(C)C.
What is the InChIKey of 5-(chloromethyl)-N-(2-methoxyethyl)-4-methyl-N-propan-2-ylpyrimidin-2-amine?
The InChIKey is ISDMKDFHOYNMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-9(2)16(5-6-17-4)12-14-8-11(7-13)10(3)15-12/h8-9H,5-7H2,1-4H3.
What are the key properties of 5-(chloromethyl)-N-(2-methoxyethyl)-4-methyl-N-propan-2-ylpyrimidin-2-amine?
5-(chloromethyl)-N-(2-methoxyethyl)-4-methyl-N-propan-2-ylpyrimidin-2-amine has a molecular weight of 257.76 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-(2-methoxyethyl)-4-methyl-N-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 83183892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).