2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol

C13H17N3O — CID 79098041

IUPAC2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol
SMILESCC(C)C(O)c1ccn(Cc2ncccn2)c1
InChIInChI=1S/C13H17N3O/c1-10(2)13(17)11-4-7-16(8-11)9-12-14-5-3-6-15-12/h3-8,10,13,17H,9H2,1-2H3
InChIKeyBBWKCUJXIMPIJP-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.02
Rot. Bonds4

About 2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol

2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol (PubChem CID 79098041) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol
PubChem CID79098041
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol
SMILESCC(C)C(O)c1ccn(Cc2ncccn2)c1
InChIInChI=1S/C13H17N3O/c1-10(2)13(17)11-4-7-16(8-11)9-12-14-5-3-6-15-12/h3-8,10,13,17H,9H2,1-2H3
InChIKeyBBWKCUJXIMPIJP-UHFFFAOYSA-N
XLogP2.02
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol?
The IUPAC name of 2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol (CID 79098041) is 2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol.
What is the SMILES notation for 2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol?
The canonical SMILES for 2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol is CC(C)C(O)c1ccn(Cc2ncccn2)c1.
What is the InChIKey of 2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol?
The InChIKey is BBWKCUJXIMPIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10(2)13(17)11-4-7-16(8-11)9-12-14-5-3-6-15-12/h3-8,10,13,17H,9H2,1-2H3.
What are the key properties of 2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol?
2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol has a molecular weight of 231.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(pyrimidin-2-ylmethyl)pyrrol-3-yl]propan-1-ol is sourced from PubChem (CID 79098041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).