4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one

C14H23N5O — CID 80959348

IUPAC4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one
SMILESCNc1cc(N2CCCNC(=O)C2)nc(C(C)(C)C)n1
InChIInChI=1S/C14H23N5O/c1-14(2,3)13-17-10(15-4)8-11(18-13)19-7-5-6-16-12(20)9-19/h8H,5-7,9H2,1-4H3,(H,16,20)(H,15,17,18)
InChIKeyFVJVIKUCNBAGAO-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.14
Rot. Bonds2

About 4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one

4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one (PubChem CID 80959348) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one
PubChem CID80959348
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one
SMILESCNc1cc(N2CCCNC(=O)C2)nc(C(C)(C)C)n1
InChIInChI=1S/C14H23N5O/c1-14(2,3)13-17-10(15-4)8-11(18-13)19-7-5-6-16-12(20)9-19/h8H,5-7,9H2,1-4H3,(H,16,20)(H,15,17,18)
InChIKeyFVJVIKUCNBAGAO-UHFFFAOYSA-N
XLogP1.14
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one (CID 80959348) is 4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one is CNc1cc(N2CCCNC(=O)C2)nc(C(C)(C)C)n1.
What is the InChIKey of 4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one?
The InChIKey is FVJVIKUCNBAGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-14(2,3)13-17-10(15-4)8-11(18-13)19-7-5-6-16-12(20)9-19/h8H,5-7,9H2,1-4H3,(H,16,20)(H,15,17,18).
What are the key properties of 4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one?
4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one has a molecular weight of 277.37 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 80959348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).