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

C20H24N6O2 — CID 167881327

IUPAC6-[(3S)-3-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione
SMILESCc1cc(-n2ccnc2C)ccc1CN[C@H]1CCN(c2cc(=O)[nH]c(=O)[nH]2)C1
InChIInChI=1S/C20H24N6O2/c1-13-9-17(26-8-6-21-14(26)2)4-3-15(13)11-22-16-5-7-25(12-16)18-10-19(27)24-20(28)23-18/h3-4,6,8-10,16,22H,5,7,11-12H2,1-2H3,(H2,23,24,27,28)/t16-/m0/s1
InChIKeyDCUXCUOCLRMVKK-INIZCTEOSA-N
MW380.45 g/mol
LogP1.23
Rot. Bonds5

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

6-[(3S)-3-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione (PubChem CID 167881327) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 6-[(3S)-3-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3S)-3-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione
PubChem CID167881327
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name6-[(3S)-3-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione
SMILESCc1cc(-n2ccnc2C)ccc1CN[C@H]1CCN(c2cc(=O)[nH]c(=O)[nH]2)C1
InChIInChI=1S/C20H24N6O2/c1-13-9-17(26-8-6-21-14(26)2)4-3-15(13)11-22-16-5-7-25(12-16)18-10-19(27)24-20(28)23-18/h3-4,6,8-10,16,22H,5,7,11-12H2,1-2H3,(H2,23,24,27,28)/t16-/m0/s1
InChIKeyDCUXCUOCLRMVKK-INIZCTEOSA-N
XLogP1.23
TPSA98.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(3S)-3-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione (CID 167881327) is 6-[(3S)-3-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3S)-3-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3S)-3-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione is Cc1cc(-n2ccnc2C)ccc1CN[C@H]1CCN(c2cc(=O)[nH]c(=O)[nH]2)C1.
What is the InChIKey of 6-[(3S)-3-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is DCUXCUOCLRMVKK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-13-9-17(26-8-6-21-14(26)2)4-3-15(13)11-22-16-5-7-25(12-16)18-10-19(27)24-20(28)23-18/h3-4,6,8-10,16,22H,5,7,11-12H2,1-2H3,(H2,23,24,27,28)/t16-/m0/s1.
What are the key properties of 6-[(3S)-3-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione?
6-[(3S)-3-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 380.45 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 167881327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).