(4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide

C12H17N5O3 — CID 154759445

IUPAC(4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide
SMILESCC(C)Cn1ccnc1NC(=O)[C@@H]1CC(=O)NC(=O)N1
InChIInChI=1S/C12H17N5O3/c1-7(2)6-17-4-3-13-11(17)16-10(19)8-5-9(18)15-12(20)14-8/h3-4,7-8H,5-6H2,1-2H3,(H,13,16,19)(H2,14,15,18,20)/t8-/m0/s1
InChIKeyKKIRLSXKNJQGSJ-QMMMGPOBSA-N
MW279.30 g/mol
LogP0.08
Rot. Bonds4

About (4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide

(4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide (PubChem CID 154759445) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide
PubChem CID154759445
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name(4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide
SMILESCC(C)Cn1ccnc1NC(=O)[C@@H]1CC(=O)NC(=O)N1
InChIInChI=1S/C12H17N5O3/c1-7(2)6-17-4-3-13-11(17)16-10(19)8-5-9(18)15-12(20)14-8/h3-4,7-8H,5-6H2,1-2H3,(H,13,16,19)(H2,14,15,18,20)/t8-/m0/s1
InChIKeyKKIRLSXKNJQGSJ-QMMMGPOBSA-N
XLogP0.08
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide?
The IUPAC name of (4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide (CID 154759445) is (4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for (4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for (4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide is CC(C)Cn1ccnc1NC(=O)[C@@H]1CC(=O)NC(=O)N1.
What is the InChIKey of (4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide?
The InChIKey is KKIRLSXKNJQGSJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-7(2)6-17-4-3-13-11(17)16-10(19)8-5-9(18)15-12(20)14-8/h3-4,7-8H,5-6H2,1-2H3,(H,13,16,19)(H2,14,15,18,20)/t8-/m0/s1.
What are the key properties of (4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide?
(4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 154759445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).