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

C14H22ClN3O — CID 55033037

IUPAC4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine
SMILESCC(C)c1ncc(N(C)CC2CCCO2)c(CCl)n1
InChIInChI=1S/C14H22ClN3O/c1-10(2)14-16-8-13(12(7-15)17-14)18(3)9-11-5-4-6-19-11/h8,10-11H,4-7,9H2,1-3H3
InChIKeyXFNOMJQUZHSAOC-UHFFFAOYSA-N
MW283.80 g/mol
LogP2.95
Rot. Bonds5

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

4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine (PubChem CID 55033037) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine
PubChem CID55033037
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine
SMILESCC(C)c1ncc(N(C)CC2CCCO2)c(CCl)n1
InChIInChI=1S/C14H22ClN3O/c1-10(2)14-16-8-13(12(7-15)17-14)18(3)9-11-5-4-6-19-11/h8,10-11H,4-7,9H2,1-3H3
InChIKeyXFNOMJQUZHSAOC-UHFFFAOYSA-N
XLogP2.95
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.95
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

4-(Chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine
CID 55032752
4-[4-(Chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-2,5-dimethylmorpholine
CID 55032943
4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine
CID 55032990
4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methyl-2-propan-2-ylpyrimidin-5-amine
CID 55033038
4-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine
CID 55140111
4-(Chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine
CID 55162517
4-(Chloromethyl)-2-propan-2-yl-5-pyrrolidin-1-ylpyrimidine
CID 62086369
4-[4-(Chloromethyl)-2-propan-2-ylpyrimidin-5-yl]morpholine
CID 62086370
4-(chloromethyl)-N-(2-methoxyethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine
CID 62086374
4-[4-(Chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,3-dimethylmorpholine
CID 62086375
4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62086379
4-(chloromethyl)-N-methyl-N-pentyl-2-propan-2-ylpyrimidin-5-amine
CID 62086546

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine?
The IUPAC name of 4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine (CID 55033037) is 4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine?
The canonical SMILES for 4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine is CC(C)c1ncc(N(C)CC2CCCO2)c(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine?
The InChIKey is XFNOMJQUZHSAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-10(2)14-16-8-13(12(7-15)17-14)18(3)9-11-5-4-6-19-11/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine?
4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine has a molecular weight of 283.80 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine is sourced from PubChem (CID 55033037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).