3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione

C14H18N4O2 — CID 64883027

IUPAC3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(Cc2ncccn2)C1=O
InChIInChI=1S/C14H18N4O2/c1-14(10-3-4-10)13(20)18(8-5-12(19)17-14)9-11-15-6-2-7-16-11/h2,6-7,10H,3-5,8-9H2,1H3,(H,17,19)
InChIKeyLAQILMDHDBYSMT-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.49
Rot. Bonds3

About 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione

3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 64883027) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID64883027
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(Cc2ncccn2)C1=O
InChIInChI=1S/C14H18N4O2/c1-14(10-3-4-10)13(20)18(8-5-12(19)17-14)9-11-15-6-2-7-16-11/h2,6-7,10H,3-5,8-9H2,1H3,(H,17,19)
InChIKeyLAQILMDHDBYSMT-UHFFFAOYSA-N
XLogP0.49
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-3-methyl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64962404
3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione
CID 106383741
1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione
CID 64883611
3-cyclopropyl-1-(2-methoxyethyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64882056
3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 80612068
3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione
CID 81041950
3-cyclopropyl-3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-2,5-dione
CID 64965764
3-cyclopropyl-3-methyl-1-(2-pyridin-4-ylethyl)piperazine-2,5-dione
CID 64964160
3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64880374
3-cyclopropyl-3-methyl-1-[(5-methylfuran-2-yl)methyl]piperazine-2,5-dione
CID 64969163
6-cyclopropyl-6-methyl-1-(pyrimidin-2-ylmethyl)piperazine-2,5-dione
CID 64881486
3-ethyl-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione
CID 64970696

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione (CID 64883027) is 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione is CC1(C2CC2)NC(=O)CCN(Cc2ncccn2)C1=O.
What is the InChIKey of 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is LAQILMDHDBYSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(10-3-4-10)13(20)18(8-5-12(19)17-14)9-11-15-6-2-7-16-11/h2,6-7,10H,3-5,8-9H2,1H3,(H,17,19).
What are the key properties of 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione?
3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 274.32 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).