4-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C11H15N3 — CID 121229610

IUPAC4-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESc1nc2c(c(C3CC3)n1)CCNCC2
InChIInChI=1S/C11H15N3/c1-2-8(1)11-9-3-5-12-6-4-10(9)13-7-14-11/h7-8,12H,1-6H2
InChIKeyMSERTAXCQZEISH-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.04
Rot. Bonds1

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

4-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 121229610) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID121229610
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name4-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESc1nc2c(c(C3CC3)n1)CCNCC2
InChIInChI=1S/C11H15N3/c1-2-8(1)11-9-3-5-12-6-4-10(9)13-7-14-11/h7-8,12H,1-6H2
InChIKeyMSERTAXCQZEISH-UHFFFAOYSA-N
XLogP1.04
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 4-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 121229610) is 4-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 4-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 4-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is c1nc2c(c(C3CC3)n1)CCNCC2.
What is the InChIKey of 4-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is MSERTAXCQZEISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c1-2-8(1)11-9-3-5-12-6-4-10(9)13-7-14-11/h7-8,12H,1-6H2.
What are the key properties of 4-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
4-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 189.26 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 121229610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).