2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine

C14H23N3 — CID 176926544

IUPAC2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine
SMILESCC(C)c1nc2c(c(C(C)C)n1)CCCNC2
InChIInChI=1S/C14H23N3/c1-9(2)13-11-6-5-7-15-8-12(11)16-14(17-13)10(3)4/h9-10,15H,5-8H2,1-4H3
InChIKeyQUQAKCFMOLOVMF-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.76
Rot. Bonds2

About 2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine

2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine (PubChem CID 176926544) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine.

Molecular Properties

Compound Name2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine
PubChem CID176926544
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine
SMILESCC(C)c1nc2c(c(C(C)C)n1)CCCNC2
InChIInChI=1S/C14H23N3/c1-9(2)13-11-6-5-7-15-8-12(11)16-14(17-13)10(3)4/h9-10,15H,5-8H2,1-4H3
InChIKeyQUQAKCFMOLOVMF-UHFFFAOYSA-N
XLogP2.76
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-di(propan-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742866
2-(1-methoxyethyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742924
2-butan-2-yl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742839
4-ethyl-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742482
N-ethyl-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 105476716
2-butan-2-yl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741302
2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741413
N,2-di(propan-2-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 20753396
2-(4-fluoro-3-methylphenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742912
2-methyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 83847207
N-phenyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 114742834
2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742925

Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine?
The IUPAC name of 2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine (CID 176926544) is 2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine.
What is the SMILES notation for 2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine?
The canonical SMILES for 2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine is CC(C)c1nc2c(c(C(C)C)n1)CCCNC2.
What is the InChIKey of 2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine?
The InChIKey is QUQAKCFMOLOVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-9(2)13-11-6-5-7-15-8-12(11)16-14(17-13)10(3)4/h9-10,15H,5-8H2,1-4H3.
What are the key properties of 2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine?
2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine has a molecular weight of 233.36 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine is sourced from PubChem (CID 176926544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).