4-(2,6-dimethylphenyl)-5-methyl-2-[[3-(pyrrolidin-3-ylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one

C23H27N5OS — CID 163243095

IUPAC4-(2,6-dimethylphenyl)-5-methyl-2-[[3-(pyrrolidin-3-ylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one
SMILESCc1cccc(C)c1-c1nc(NSc2cccc(NC3CCNC3)c2)[nH]c(=O)c1C
InChIInChI=1S/C23H27N5OS/c1-14-6-4-7-15(2)20(14)21-16(3)22(29)27-23(26-21)28-30-19-9-5-8-17(12-19)25-18-10-11-24-13-18/h4-9,12,18,24-25H,10-11,13H2,1-3H3,(H2,26,27,28,29)
InChIKeyHTPGCMQYEUYEIC-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.26
Rot. Bonds6

About 4-(2,6-dimethylphenyl)-5-methyl-2-[[3-(pyrrolidin-3-ylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one

4-(2,6-dimethylphenyl)-5-methyl-2-[[3-(pyrrolidin-3-ylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one (PubChem CID 163243095) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-5-methyl-2-[[3-(pyrrolidin-3-ylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-5-methyl-2-[[3-(pyrrolidin-3-ylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one
PubChem CID163243095
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name4-(2,6-dimethylphenyl)-5-methyl-2-[[3-(pyrrolidin-3-ylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one
SMILESCc1cccc(C)c1-c1nc(NSc2cccc(NC3CCNC3)c2)[nH]c(=O)c1C
InChIInChI=1S/C23H27N5OS/c1-14-6-4-7-15(2)20(14)21-16(3)22(29)27-23(26-21)28-30-19-9-5-8-17(12-19)25-18-10-11-24-13-18/h4-9,12,18,24-25H,10-11,13H2,1-3H3,(H2,26,27,28,29)
InChIKeyHTPGCMQYEUYEIC-UHFFFAOYSA-N
XLogP4.26
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-5-methyl-2-[[3-(pyrrolidin-3-ylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,6-dimethylphenyl)-5-methyl-2-[[3-(pyrrolidin-3-ylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one (CID 163243095) is 4-(2,6-dimethylphenyl)-5-methyl-2-[[3-(pyrrolidin-3-ylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-5-methyl-2-[[3-(pyrrolidin-3-ylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,6-dimethylphenyl)-5-methyl-2-[[3-(pyrrolidin-3-ylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one is Cc1cccc(C)c1-c1nc(NSc2cccc(NC3CCNC3)c2)[nH]c(=O)c1C.
What is the InChIKey of 4-(2,6-dimethylphenyl)-5-methyl-2-[[3-(pyrrolidin-3-ylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one?
The InChIKey is HTPGCMQYEUYEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-14-6-4-7-15(2)20(14)21-16(3)22(29)27-23(26-21)28-30-19-9-5-8-17(12-19)25-18-10-11-24-13-18/h4-9,12,18,24-25H,10-11,13H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 4-(2,6-dimethylphenyl)-5-methyl-2-[[3-(pyrrolidin-3-ylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one?
4-(2,6-dimethylphenyl)-5-methyl-2-[[3-(pyrrolidin-3-ylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one has a molecular weight of 421.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-5-methyl-2-[[3-(pyrrolidin-3-ylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 163243095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).