4-(chloromethyl)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine

C14H22ClN3O — CID 62086547

IUPAC4-(chloromethyl)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine
SMILESCOC1CCN(c2cnc(C(C)C)nc2CCl)CC1
InChIInChI=1S/C14H22ClN3O/c1-10(2)14-16-9-13(12(8-15)17-14)18-6-4-11(19-3)5-7-18/h9-11H,4-8H2,1-3H3
InChIKeyULKGSRBHDQUJGY-UHFFFAOYSA-N
MW283.80 g/mol
LogP2.95
Rot. Bonds4

About 4-(chloromethyl)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine

4-(chloromethyl)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine (PubChem CID 62086547) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine
PubChem CID62086547
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name4-(chloromethyl)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine
SMILESCOC1CCN(c2cnc(C(C)C)nc2CCl)CC1
InChIInChI=1S/C14H22ClN3O/c1-10(2)14-16-9-13(12(8-15)17-14)18-6-4-11(19-3)5-7-18/h9-11H,4-8H2,1-3H3
InChIKeyULKGSRBHDQUJGY-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'}

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Related Compounds

4-(chloromethyl)-N,2-di(propan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62086377
4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62088161
4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62088881
4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62089060
4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrimidin-5-amine
CID 65536189
4-(Chloromethyl)-2-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 65536773
4-(Chloromethyl)-2-propan-2-yl-5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 65537740
4-(chloromethyl)-N-(2,2-difluoroethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine
CID 116316705
2-(3-Chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine
CID 123878576
2,4-Dimethyl-5-piperidin-1-ylpyrimidine
CID 174735831
4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-propan-2-ylpyrimidin-5-amine
CID 55032320
4-(chloromethyl)-N-(2,2-dimethylpropyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine
CID 55032321

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine?
The IUPAC name of 4-(chloromethyl)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine (CID 62086547) is 4-(chloromethyl)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(chloromethyl)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-(chloromethyl)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine is COC1CCN(c2cnc(C(C)C)nc2CCl)CC1.
What is the InChIKey of 4-(chloromethyl)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine?
The InChIKey is ULKGSRBHDQUJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-10(2)14-16-9-13(12(8-15)17-14)18-6-4-11(19-3)5-7-18/h9-11H,4-8H2,1-3H3.
What are the key properties of 4-(chloromethyl)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine?
4-(chloromethyl)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine 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)-5-(4-methoxypiperidin-1-yl)-2-propan-2-ylpyrimidine is sourced from PubChem (CID 62086547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).