2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,3]diazepine

C14H21N3 — CID 144998027

IUPAC2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,3]diazepine
SMILESCC(C)C1(C)C=CN2C=CC(C)(C)C=NC2=N1
InChIInChI=1S/C14H21N3/c1-11(2)14(5)7-9-17-8-6-13(3,4)10-15-12(17)16-14/h6-11H,1-5H3
InChIKeyPFTJWLULUVSSNJ-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.21
Rot. Bonds1

About 2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,3]diazepine

2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,3]diazepine (PubChem CID 144998027) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,3]diazepine.

Molecular Properties

Compound Name2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,3]diazepine
PubChem CID144998027
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,3]diazepine
SMILESCC(C)C1(C)C=CN2C=CC(C)(C)C=NC2=N1
InChIInChI=1S/C14H21N3/c1-11(2)14(5)7-9-17-8-6-13(3,4)10-15-12(17)16-14/h6-11H,1-5H3
InChIKeyPFTJWLULUVSSNJ-UHFFFAOYSA-N
XLogP3.21
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,3]diazepine?
The IUPAC name of 2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,3]diazepine (CID 144998027) is 2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,3]diazepine.
What is the SMILES notation for 2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,3]diazepine?
The canonical SMILES for 2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,3]diazepine is CC(C)C1(C)C=CN2C=CC(C)(C)C=NC2=N1.
What is the InChIKey of 2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,3]diazepine?
The InChIKey is PFTJWLULUVSSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-11(2)14(5)7-9-17-8-6-13(3,4)10-15-12(17)16-14/h6-11H,1-5H3.
What are the key properties of 2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,3]diazepine?
2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,3]diazepine has a molecular weight of 231.34 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,3]diazepine is sourced from PubChem (CID 144998027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).