2-[di(propan-2-yl)amino]-1H-1,3-diazepine-7-carbonitrile

C12H18N4 — CID 102516652

IUPAC2-[di(propan-2-yl)amino]-1H-1,3-diazepine-7-carbonitrile
SMILESCC(C)N(C1=NC=CC=C(C#N)N1)C(C)C
InChIInChI=1S/C12H18N4/c1-9(2)16(10(3)4)12-14-7-5-6-11(8-13)15-12/h5-7,9-10H,1-4H3,(H,14,15)
InChIKeyTVLDOHXWNJJHJO-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.99
Rot. Bonds2

About 2-[di(propan-2-yl)amino]-1H-1,3-diazepine-7-carbonitrile

2-[di(propan-2-yl)amino]-1H-1,3-diazepine-7-carbonitrile (PubChem CID 102516652) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]-1H-1,3-diazepine-7-carbonitrile.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]-1H-1,3-diazepine-7-carbonitrile
PubChem CID102516652
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name2-[di(propan-2-yl)amino]-1H-1,3-diazepine-7-carbonitrile
SMILESCC(C)N(C1=NC=CC=C(C#N)N1)C(C)C
InChIInChI=1S/C12H18N4/c1-9(2)16(10(3)4)12-14-7-5-6-11(8-13)15-12/h5-7,9-10H,1-4H3,(H,14,15)
InChIKeyTVLDOHXWNJJHJO-UHFFFAOYSA-N
XLogP1.99
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yl)amino]-1H-1,3-diazepine-7-carbonitrile?
The IUPAC name of 2-[di(propan-2-yl)amino]-1H-1,3-diazepine-7-carbonitrile (CID 102516652) is 2-[di(propan-2-yl)amino]-1H-1,3-diazepine-7-carbonitrile.
What is the SMILES notation for 2-[di(propan-2-yl)amino]-1H-1,3-diazepine-7-carbonitrile?
The canonical SMILES for 2-[di(propan-2-yl)amino]-1H-1,3-diazepine-7-carbonitrile is CC(C)N(C1=NC=CC=C(C#N)N1)C(C)C.
What is the InChIKey of 2-[di(propan-2-yl)amino]-1H-1,3-diazepine-7-carbonitrile?
The InChIKey is TVLDOHXWNJJHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-9(2)16(10(3)4)12-14-7-5-6-11(8-13)15-12/h5-7,9-10H,1-4H3,(H,14,15).
What are the key properties of 2-[di(propan-2-yl)amino]-1H-1,3-diazepine-7-carbonitrile?
2-[di(propan-2-yl)amino]-1H-1,3-diazepine-7-carbonitrile has a molecular weight of 218.30 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]-1H-1,3-diazepine-7-carbonitrile is sourced from PubChem (CID 102516652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).