(4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C21H29N3O3 — CID 11886584

IUPAC(4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCC(CC)C(=O)N1CC[C@H]2NC(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@H]21
InChIInChI=1S/C21H29N3O3/c1-5-14(6-2)19(25)23-12-11-17-18(23)20(26)24(21(27)22-17)16-9-7-15(8-10-16)13(3)4/h7-10,13-14,17-18H,5-6,11-12H2,1-4H3,(H,22,27)/t17-,18+/m1/s1
InChIKeyMKSZKPPEUSZZDQ-MSOLQXFVSA-N
MW371.48 g/mol
LogP3.27
Rot. Bonds5

About (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

(4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11886584) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11886584
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCC(CC)C(=O)N1CC[C@H]2NC(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@H]21
InChIInChI=1S/C21H29N3O3/c1-5-14(6-2)19(25)23-12-11-17-18(23)20(26)24(21(27)22-17)16-9-7-15(8-10-16)13(3)4/h7-10,13-14,17-18H,5-6,11-12H2,1-4H3,(H,22,27)/t17-,18+/m1/s1
InChIKeyMKSZKPPEUSZZDQ-MSOLQXFVSA-N
XLogP3.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11886584) is (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CCC(CC)C(=O)N1CC[C@H]2NC(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@H]21.
What is the InChIKey of (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is MKSZKPPEUSZZDQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-14(6-2)19(25)23-12-11-17-18(23)20(26)24(21(27)22-17)16-9-7-15(8-10-16)13(3)4/h7-10,13-14,17-18H,5-6,11-12H2,1-4H3,(H,22,27)/t17-,18+/m1/s1.
What are the key properties of (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 371.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11886584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).