1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea

C16H19ClN4O3 — CID 56852797

IUPAC1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea
SMILESCc1cc(Cl)ccc1NC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C16H19ClN4O3/c1-8-5-10(17)3-4-12(8)20-16(24)19-11-6-13-14(22)18-9(2)15(23)21(13)7-11/h3-5,9,11,13H,6-7H2,1-2H3,(H,18,22)(H2,19,20,24)/t9-,11-,13-/m0/s1
InChIKeyHCFMNXSYWHFPTD-GAFUQQFSSA-N
MW350.81 g/mol
LogP1.26
Rot. Bonds2

About 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea

1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea (PubChem CID 56852797) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea
PubChem CID56852797
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea
SMILESCc1cc(Cl)ccc1NC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C16H19ClN4O3/c1-8-5-10(17)3-4-12(8)20-16(24)19-11-6-13-14(22)18-9(2)15(23)21(13)7-11/h3-5,9,11,13H,6-7H2,1-2H3,(H,18,22)(H2,19,20,24)/t9-,11-,13-/m0/s1
InChIKeyHCFMNXSYWHFPTD-GAFUQQFSSA-N
XLogP1.26
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea?
The IUPAC name of 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea (CID 56852797) is 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea.
What is the SMILES notation for 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea?
The canonical SMILES for 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea is Cc1cc(Cl)ccc1NC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](C)C(=O)N2C1.
What is the InChIKey of 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea?
The InChIKey is HCFMNXSYWHFPTD-GAFUQQFSSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-8-5-10(17)3-4-12(8)20-16(24)19-11-6-13-14(22)18-9(2)15(23)21(13)7-11/h3-5,9,11,13H,6-7H2,1-2H3,(H,18,22)(H2,19,20,24)/t9-,11-,13-/m0/s1.
What are the key properties of 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea?
1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea has a molecular weight of 350.81 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea is sourced from PubChem (CID 56852797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).