2-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C18H23N5OS — CID 118764878

IUPAC2-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(CN(Cc3c(C)nn(C)c3C)C3CC3)nc2s1
InChIInChI=1S/C18H23N5OS/c1-10-7-14-17(24)19-16(20-18(14)25-10)9-23(13-5-6-13)8-15-11(2)21-22(4)12(15)3/h7,13H,5-6,8-9H2,1-4H3,(H,19,20,24)
InChIKeyBRWUNJDYNDHTIV-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.81
Rot. Bonds5

About 2-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 118764878) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID118764878
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name2-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(CN(Cc3c(C)nn(C)c3C)C3CC3)nc2s1
InChIInChI=1S/C18H23N5OS/c1-10-7-14-17(24)19-16(20-18(14)25-10)9-23(13-5-6-13)8-15-11(2)21-22(4)12(15)3/h7,13H,5-6,8-9H2,1-4H3,(H,19,20,24)
InChIKeyBRWUNJDYNDHTIV-UHFFFAOYSA-N
XLogP2.81
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 118764878) is 2-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)[nH]c(CN(Cc3c(C)nn(C)c3C)C3CC3)nc2s1.
What is the InChIKey of 2-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BRWUNJDYNDHTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-10-7-14-17(24)19-16(20-18(14)25-10)9-23(13-5-6-13)8-15-11(2)21-22(4)12(15)3/h7,13H,5-6,8-9H2,1-4H3,(H,19,20,24).
What are the key properties of 2-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 357.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 118764878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).