N-(2-chloroethyl)-5-methoxypyrimidin-4-amine

C7H10ClN3O — CID 130543427

IUPACN-(2-chloroethyl)-5-methoxypyrimidin-4-amine
SMILESCOc1cncnc1NCCCl
InChIInChI=1S/C7H10ClN3O/c1-12-6-4-9-5-11-7(6)10-3-2-8/h4-5H,2-3H2,1H3,(H,9,10,11)
InChIKeyMTBUCDZWRDBROK-UHFFFAOYSA-N
MW187.63 g/mol
LogP1.14
Rot. Bonds4

About N-(2-chloroethyl)-5-methoxypyrimidin-4-amine

N-(2-chloroethyl)-5-methoxypyrimidin-4-amine (PubChem CID 130543427) has the molecular formula C7H10ClN3O and a molecular weight of 187.63 g/mol. Its IUPAC name is N-(2-chloroethyl)-5-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-5-methoxypyrimidin-4-amine
PubChem CID130543427
Molecular FormulaC7H10ClN3O
Molecular Weight187.63 g/mol
Exact Mass187.05
IUPAC NameN-(2-chloroethyl)-5-methoxypyrimidin-4-amine
SMILESCOc1cncnc1NCCCl
InChIInChI=1S/C7H10ClN3O/c1-12-6-4-9-5-11-7(6)10-3-2-8/h4-5H,2-3H2,1H3,(H,9,10,11)
InChIKeyMTBUCDZWRDBROK-UHFFFAOYSA-N
XLogP1.14
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoroethyl)-5-methoxypyrimidin-4-amine
CID 130543368
2-[(5-methoxypyrimidin-4-yl)amino]acetamide
CID 130543339
5-methoxy-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine
CID 83834199
N-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrimidin-4-amine
CID 3233283
N-(5-methoxypyrimidin-4-yl)prop-2-enamide
CID 166406889
N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-5-methoxypyrimidin-4-amine
CID 167927874
5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine
CID 106306461
5-chloro-N-(2-trimethylsilylethyl)pyrimidin-4-amine
CID 130993170
N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline
CID 115214578
N-butyl-5-(3-pyridin-4-ylpropoxy)pyrimidin-4-amine
CID 134568908
N-butyl-5-[(1S)-1-phenylethoxy]pyrimidin-4-amine
CID 134569132
methyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate
CID 79918514

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-5-methoxypyrimidin-4-amine?
The IUPAC name of N-(2-chloroethyl)-5-methoxypyrimidin-4-amine (CID 130543427) is N-(2-chloroethyl)-5-methoxypyrimidin-4-amine.
What is the SMILES notation for N-(2-chloroethyl)-5-methoxypyrimidin-4-amine?
The canonical SMILES for N-(2-chloroethyl)-5-methoxypyrimidin-4-amine is COc1cncnc1NCCCl.
What is the InChIKey of N-(2-chloroethyl)-5-methoxypyrimidin-4-amine?
The InChIKey is MTBUCDZWRDBROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O/c1-12-6-4-9-5-11-7(6)10-3-2-8/h4-5H,2-3H2,1H3,(H,9,10,11).
What are the key properties of N-(2-chloroethyl)-5-methoxypyrimidin-4-amine?
N-(2-chloroethyl)-5-methoxypyrimidin-4-amine has a molecular weight of 187.63 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-5-methoxypyrimidin-4-amine is sourced from PubChem (CID 130543427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).