4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C13H21N3O — CID 143219192

IUPAC4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCCCCOc1nc(C)nc2c1CCNCC2
InChIInChI=1S/C13H21N3O/c1-3-4-9-17-13-11-5-7-14-8-6-12(11)15-10(2)16-13/h14H,3-9H2,1-2H3
InChIKeyKGTTZLZINQGNHF-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.65
Rot. Bonds4

About 4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 143219192) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID143219192
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCCCCOc1nc(C)nc2c1CCNCC2
InChIInChI=1S/C13H21N3O/c1-3-4-9-17-13-11-5-7-14-8-6-12(11)15-10(2)16-13/h14H,3-9H2,1-2H3
InChIKeyKGTTZLZINQGNHF-UHFFFAOYSA-N
XLogP1.65
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 143219161
4-pentoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 81223650
2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 11632179
2-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)acetic acid
CID 83862859
4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol
CID 155901005
N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 46995689
6-butoxy-2-methyl-4-N-pentylpyrimidine-4,5-diamine
CID 82455487
6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine
CID 82455497
(2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine
CID 95868473
4-(4-propoxyphenoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 81228728
N,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
CID 117101191
2-butoxy-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 90683110

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 143219192) is 4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is CCCCOc1nc(C)nc2c1CCNCC2.
What is the InChIKey of 4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is KGTTZLZINQGNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-4-9-17-13-11-5-7-14-8-6-12(11)15-10(2)16-13/h14H,3-9H2,1-2H3.
What are the key properties of 4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 235.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 143219192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).