(4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C23H26N4O2 — CID 93115996

About (4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93115996) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: (4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 93115996
• Molecular Formula: C23H26N4O2
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.21
• IUPAC Name: (4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: CN1C(=O)N[C@@H](c2ccc(C(C)(C)C)cc2)C2=C1CN(Cc1cccnc1)C2=O
• InChI: InChI=1S/C23H26N4O2/c1-23(2,3)17-9-7-16(8-10-17)20-19-18(26(4)22(29)25-20)14-27(21(19)28)13-15-6-5-11-24-12-15/h5-12,20H,13-14H2,1-4H3,(H,25,29)/t20-/m0/s1
• InChIKey: DQJLTXXEBYIKNR-FQEVSTJZSA-N
• XLogP: 3.37
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of (4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93115996) is (4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for (4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for (4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)N[C@@H](c2ccc(C(C)(C)C)cc2)C2=C1CN(Cc1cccnc1)C2=O.

What is the InChIKey of (4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is DQJLTXXEBYIKNR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-23(2,3)17-9-7-16(8-10-17)20-19-18(26(4)22(29)25-20)14-27(21(19)28)13-15-6-5-11-24-12-15/h5-12,20H,13-14H2,1-4H3,(H,25,29)/t20-/m0/s1.

What are the key properties of (4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

(4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 390.49 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(4-tert-butylphenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93115996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).