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

C14H22ClN3O — CID 55032990

IUPAC4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine
SMILESCC(C)c1ncc(N(C)C2CCOCC2)c(CCl)n1
InChIInChI=1S/C14H22ClN3O/c1-10(2)14-16-9-13(12(8-15)17-14)18(3)11-4-6-19-7-5-11/h9-11H,4-8H2,1-3H3
InChIKeyKMPNQRQTTFERIA-UHFFFAOYSA-N
MW283.80 g/mol
LogP2.95
Rot. Bonds4

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

4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine (PubChem CID 55032990) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine
PubChem CID55032990
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine
SMILESCC(C)c1ncc(N(C)C2CCOCC2)c(CCl)n1
InChIInChI=1S/C14H22ClN3O/c1-10(2)14-16-9-13(12(8-15)17-14)18(3)11-4-6-19-7-5-11/h9-11H,4-8H2,1-3H3
InChIKeyKMPNQRQTTFERIA-UHFFFAOYSA-N
XLogP2.95
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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'}

Analyze 4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(chloromethyl)-N-cyclohexyl-N-methyl-2-propan-2-ylpyrimidin-5-amine
CID 62087436
4-(chloromethyl)-N-methyl-N-(2-methyloxolan-3-yl)-2-propan-2-ylpyrimidin-5-amine
CID 82749492
4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine
CID 63446591
4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine
CID 112663645
N-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine
CID 55032896
4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine
CID 62086549
4-(chloromethyl)-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)-2-propan-2-ylpyrimidin-5-amine
CID 62088519
N-methyl-4-(methylaminomethyl)-N-(1-methylpiperidin-3-yl)-2-propan-2-ylpyrimidin-5-amine
CID 62547182
4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine
CID 62087440
4-(chloromethyl)-N-ethyl-N-(2-fluorophenyl)-2-propan-2-ylpyrimidin-5-amine
CID 63446305
4-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62086379
1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane
CID 62088333

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine?
The IUPAC name of 4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine (CID 55032990) is 4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine?
The canonical SMILES for 4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine is CC(C)c1ncc(N(C)C2CCOCC2)c(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine?
The InChIKey is KMPNQRQTTFERIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-10(2)14-16-9-13(12(8-15)17-14)18(3)11-4-6-19-7-5-11/h9-11H,4-8H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine?
4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine has a molecular weight of 283.80 g/mol, XLogP of 2.95, 4 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-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine is sourced from PubChem (CID 55032990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).