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

C19H25ClN4O3 — CID 126461530

IUPAC1-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(Cl)cc3C)CN2C1=O
InChIInChI=1S/C19H25ClN4O3/c1-4-10(2)16-18(26)24-9-13(8-15(24)17(25)23-16)21-19(27)22-14-6-5-12(20)7-11(14)3/h5-7,10,13,15-16H,4,8-9H2,1-3H3,(H,23,25)(H2,21,22,27)/t10-,13-,15-,16-/m0/s1
InChIKeyHQDXOUXGUHJIRY-NZBMOFRJSA-N
MW392.89 g/mol
LogP2.28
Rot. Bonds4

About 1-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea (PubChem CID 126461530) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is 1-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea
PubChem CID126461530
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name1-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(Cl)cc3C)CN2C1=O
InChIInChI=1S/C19H25ClN4O3/c1-4-10(2)16-18(26)24-9-13(8-15(24)17(25)23-16)21-19(27)22-14-6-5-12(20)7-11(14)3/h5-7,10,13,15-16H,4,8-9H2,1-3H3,(H,23,25)(H2,21,22,27)/t10-,13-,15-,16-/m0/s1
InChIKeyHQDXOUXGUHJIRY-NZBMOFRJSA-N
XLogP2.28
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea (CID 126461530) is 1-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(Cl)cc3C)CN2C1=O.
What is the InChIKey of 1-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-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 HQDXOUXGUHJIRY-NZBMOFRJSA-N. The full InChI is InChI=1S/C19H25ClN4O3/c1-4-10(2)16-18(26)24-9-13(8-15(24)17(25)23-16)21-19(27)22-14-6-5-12(20)7-11(14)3/h5-7,10,13,15-16H,4,8-9H2,1-3H3,(H,23,25)(H2,21,22,27)/t10-,13-,15-,16-/m0/s1.
What are the key properties of 1-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-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 392.89 g/mol, XLogP of 2.28, 4 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-[(2S)-butan-2-yl]-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 126461530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).