1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol

C21H25N5O — CID 122192140

IUPAC1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)c1
InChIInChI=1S/C21H25N5O/c1-14-6-15(2)8-18(7-14)23-21-22-5-4-20(24-21)26-9-16(3)17(11-26)10-25-12-19(27)13-25/h4-9,11,19,27H,10,12-13H2,1-3H3,(H,22,23,24)
InChIKeySPPKMJFTYUFSBQ-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.11
Rot. Bonds5

About 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol

1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol (PubChem CID 122192140) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol
PubChem CID122192140
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)c1
InChIInChI=1S/C21H25N5O/c1-14-6-15(2)8-18(7-14)23-21-22-5-4-20(24-21)26-9-16(3)17(11-26)10-25-12-19(27)13-25/h4-9,11,19,27H,10,12-13H2,1-3H3,(H,22,23,24)
InChIKeySPPKMJFTYUFSBQ-UHFFFAOYSA-N
XLogP3.11
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol (CID 122192140) is 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol is Cc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)c1.
What is the InChIKey of 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol?
The InChIKey is SPPKMJFTYUFSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-14-6-15(2)8-18(7-14)23-21-22-5-4-20(24-21)26-9-16(3)17(11-26)10-25-12-19(27)13-25/h4-9,11,19,27H,10,12-13H2,1-3H3,(H,22,23,24).
What are the key properties of 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol?
1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol has a molecular weight of 363.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 122192140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).