1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C16H20N4O — CID 115975360

IUPAC1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCOc1ccnc(N2CCNCc3ccccc32)n1
InChIInChI=1S/C16H20N4O/c1-2-11-21-15-7-8-18-16(19-15)20-10-9-17-12-13-5-3-4-6-14(13)20/h3-8,17H,2,9-12H2,1H3
InChIKeyRMICDILJWJYVQM-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.51
Rot. Bonds4

About 1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 115975360) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID115975360
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCOc1ccnc(N2CCNCc3ccccc32)n1
InChIInChI=1S/C16H20N4O/c1-2-11-21-15-7-8-18-16(19-15)20-10-9-17-12-13-5-3-4-6-14(13)20/h3-8,17H,2,9-12H2,1H3
InChIKeyRMICDILJWJYVQM-UHFFFAOYSA-N
XLogP2.51
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,2-dimethylpiperazin-1-yl)-4-propoxypyrimidine
CID 112638716
1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 104606317
4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole
CID 65168905
1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid
CID 112638719
4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 112638761
1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63100951
N-methyl-N-(2-piperazin-1-ylethyl)-4-propoxypyrimidin-2-amine
CID 115975387
1-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101354
2-methyl-1-(4-propoxypyrimidin-2-yl)piperidin-4-amine
CID 112638848
4-propoxypyrimidin-2-amine
CID 79002172
[6-methyl-1-(4-propoxypyrimidin-2-yl)piperidin-3-yl]methanamine
CID 112638683
N-butyl-2-(2,3-dihydroindol-1-yl)-N-methylpyrimidin-4-amine
CID 112900573

Frequently Asked Questions

What is the IUPAC name of 1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 115975360) is 1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCCOc1ccnc(N2CCNCc3ccccc32)n1.
What is the InChIKey of 1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is RMICDILJWJYVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-11-21-15-7-8-18-16(19-15)20-10-9-17-12-13-5-3-4-6-14(13)20/h3-8,17H,2,9-12H2,1H3.
What are the key properties of 1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 284.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 115975360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).