1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea

C13H21ClN4O3 — CID 3785445

IUPAC1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCN2C(=O)N(CCCl)C(=O)C2C1
InChIInChI=1S/C13H21ClN4O3/c1-8(2)15-12(20)16-9-3-5-17-10(7-9)11(19)18(6-4-14)13(17)21/h8-10H,3-7H2,1-2H3,(H2,15,16,20)
InChIKeyAXXHYKFTPKYLOF-UHFFFAOYSA-N
MW316.79 g/mol
LogP0.73
Rot. Bonds4

About 1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea

1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea (PubChem CID 3785445) has the molecular formula C13H21ClN4O3 and a molecular weight of 316.79 g/mol. Its IUPAC name is 1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
PubChem CID3785445
Molecular FormulaC13H21ClN4O3
Molecular Weight316.79 g/mol
Exact Mass316.13
IUPAC Name1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCN2C(=O)N(CCCl)C(=O)C2C1
InChIInChI=1S/C13H21ClN4O3/c1-8(2)15-12(20)16-9-3-5-17-10(7-9)11(19)18(6-4-14)13(17)21/h8-10H,3-7H2,1-2H3,(H2,15,16,20)
InChIKeyAXXHYKFTPKYLOF-UHFFFAOYSA-N
XLogP0.73
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea (CID 3785445) is 1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea is CC(C)NC(=O)NC1CCN2C(=O)N(CCCl)C(=O)C2C1.
What is the InChIKey of 1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea?
The InChIKey is AXXHYKFTPKYLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O3/c1-8(2)15-12(20)16-9-3-5-17-10(7-9)11(19)18(6-4-14)13(17)21/h8-10H,3-7H2,1-2H3,(H2,15,16,20).
What are the key properties of 1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea?
1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea has a molecular weight of 316.79 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea is sourced from PubChem (CID 3785445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).