1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane

C15H25ClN4O — CID 115973845

IUPAC1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane
SMILESCCCOc1cc(C)nc(N2CCCN(CCCl)CC2)n1
InChIInChI=1S/C15H25ClN4O/c1-3-11-21-14-12-13(2)17-15(18-14)20-7-4-6-19(8-5-16)9-10-20/h12H,3-11H2,1-2H3
InChIKeyGZEOTCKKRSHWOL-UHFFFAOYSA-N
MW312.85 g/mol
LogP2.32
Rot. Bonds6

About 1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane

1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane (PubChem CID 115973845) has the molecular formula C15H25ClN4O and a molecular weight of 312.85 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane
PubChem CID115973845
Molecular FormulaC15H25ClN4O
Molecular Weight312.85 g/mol
Exact Mass312.17
IUPAC Name1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane
SMILESCCCOc1cc(C)nc(N2CCCN(CCCl)CC2)n1
InChIInChI=1S/C15H25ClN4O/c1-3-11-21-14-12-13(2)17-15(18-14)20-7-4-6-19(8-5-16)9-10-20/h12H,3-11H2,1-2H3
InChIKeyGZEOTCKKRSHWOL-UHFFFAOYSA-N
XLogP2.32
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 115973287
2-[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol
CID 146132286
[1-(4-methyl-6-propoxypyrimidin-2-yl)piperidin-4-yl]methanamine
CID 112634703
2-[1-(4-methyl-6-propoxypyrimidin-2-yl)piperidin-3-yl]ethanamine
CID 115973451
1-(4-methyl-6-propoxypyrimidin-2-yl)piperidine-4-carboxylic acid
CID 115972892
N-methyl-1-[1-(4-methyl-6-propoxypyrimidin-2-yl)piperidin-4-yl]methanamine
CID 115973409
2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine
CID 115973842
[1-(4-methyl-6-propoxypyrimidin-2-yl)-4-methylsulfanylpiperidin-4-yl]methanamine
CID 115973341
1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane
CID 66331346
1-(4-methyl-6-propoxypyrimidin-2-yl)-3-propylazetidin-3-amine
CID 112635869
1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane
CID 99786904
4-methyl-6-propoxy-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
CID 115975022

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane (CID 115973845) is 1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane is CCCOc1cc(C)nc(N2CCCN(CCCl)CC2)n1.
What is the InChIKey of 1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane?
The InChIKey is GZEOTCKKRSHWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4O/c1-3-11-21-14-12-13(2)17-15(18-14)20-7-4-6-19(8-5-16)9-10-20/h12H,3-11H2,1-2H3.
What are the key properties of 1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane?
1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane has a molecular weight of 312.85 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane is sourced from PubChem (CID 115973845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).