4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C13H21N3O — CID 105496831

IUPAC4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCCOc1nc(C(C)C)nc2c1CCNCC2
InChIInChI=1S/C13H21N3O/c1-4-17-13-10-5-7-14-8-6-11(10)15-12(16-13)9(2)3/h9,14H,4-8H2,1-3H3
InChIKeyYOTYRVJRLQHWDV-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.69
Rot. Bonds3

About 4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 105496831) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID105496831
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCCOc1nc(C(C)C)nc2c1CCNCC2
InChIInChI=1S/C13H21N3O/c1-4-17-13-10-5-7-14-8-6-11(10)15-12(16-13)9(2)3/h9,14H,4-8H2,1-3H3
InChIKeyYOTYRVJRLQHWDV-UHFFFAOYSA-N
XLogP1.69
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742482
2-cyclopropyl-4-ethoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 105474414
4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 143219192
N-ethyl-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 105476716
2,4-di(propan-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742866
4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
CID 66616388
N,2-di(propan-2-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 20753396
2-(1-ethoxybutyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114738899
N,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
CID 117101191
2-(1-ethoxyethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114738462
2-(ethoxymethyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114738982
2-butan-2-yl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742839

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 105496831) is 4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is CCOc1nc(C(C)C)nc2c1CCNCC2.
What is the InChIKey of 4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is YOTYRVJRLQHWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-17-13-10-5-7-14-8-6-11(10)15-12(16-13)9(2)3/h9,14H,4-8H2,1-3H3.
What are the key properties of 4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 235.33 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 105496831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).