3-methyl-6-[(3S)-3-[(1-phenylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione

C19H22N6O2 — CID 167814865

IUPAC3-methyl-6-[(3S)-3-[(1-phenylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2CC[C@H](NCc3nccn3-c3ccccc3)C2)[nH]c1=O
InChIInChI=1S/C19H22N6O2/c1-23-18(26)11-16(22-19(23)27)24-9-7-14(13-24)21-12-17-20-8-10-25(17)15-5-3-2-4-6-15/h2-6,8,10-11,14,21H,7,9,12-13H2,1H3,(H,22,27)/t14-/m0/s1
InChIKeyDDMQJUDDNKDAJU-AWEZNQCLSA-N
MW366.43 g/mol
LogP0.63
Rot. Bonds5

About 3-methyl-6-[(3S)-3-[(1-phenylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione

3-methyl-6-[(3S)-3-[(1-phenylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione (PubChem CID 167814865) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-methyl-6-[(3S)-3-[(1-phenylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-6-[(3S)-3-[(1-phenylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione
PubChem CID167814865
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name3-methyl-6-[(3S)-3-[(1-phenylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2CC[C@H](NCc3nccn3-c3ccccc3)C2)[nH]c1=O
InChIInChI=1S/C19H22N6O2/c1-23-18(26)11-16(22-19(23)27)24-9-7-14(13-24)21-12-17-20-8-10-25(17)15-5-3-2-4-6-15/h2-6,8,10-11,14,21H,7,9,12-13H2,1H3,(H,22,27)/t14-/m0/s1
InChIKeyDDMQJUDDNKDAJU-AWEZNQCLSA-N
XLogP0.63
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(3S)-3-[(1-phenylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-6-[(3S)-3-[(1-phenylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione (CID 167814865) is 3-methyl-6-[(3S)-3-[(1-phenylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-6-[(3S)-3-[(1-phenylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-6-[(3S)-3-[(1-phenylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione is Cn1c(=O)cc(N2CC[C@H](NCc3nccn3-c3ccccc3)C2)[nH]c1=O.
What is the InChIKey of 3-methyl-6-[(3S)-3-[(1-phenylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is DDMQJUDDNKDAJU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-23-18(26)11-16(22-19(23)27)24-9-7-14(13-24)21-12-17-20-8-10-25(17)15-5-3-2-4-6-15/h2-6,8,10-11,14,21H,7,9,12-13H2,1H3,(H,22,27)/t14-/m0/s1.
What are the key properties of 3-methyl-6-[(3S)-3-[(1-phenylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione?
3-methyl-6-[(3S)-3-[(1-phenylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 366.43 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(3S)-3-[(1-phenylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 167814865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).