2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol

C17H19ClN6O2 — CID 176653431

IUPAC2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol
SMILESCOc1c(Nc2nc(Cl)ncc2C(C)CO)cccc1-c1ncn(C)n1
InChIInChI=1S/C17H19ClN6O2/c1-10(8-25)12-7-19-17(18)22-16(12)21-13-6-4-5-11(14(13)26-3)15-20-9-24(2)23-15/h4-7,9-10,25H,8H2,1-3H3,(H,19,21,22)
InChIKeyTVEDBQMJFIBRLX-UHFFFAOYSA-N
MW374.83 g/mol
LogP2.77
Rot. Bonds6

About 2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol

2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol (PubChem CID 176653431) has the molecular formula C17H19ClN6O2 and a molecular weight of 374.83 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol.

Molecular Properties

Compound Name2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol
PubChem CID176653431
Molecular FormulaC17H19ClN6O2
Molecular Weight374.83 g/mol
Exact Mass374.13
IUPAC Name2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol
SMILESCOc1c(Nc2nc(Cl)ncc2C(C)CO)cccc1-c1ncn(C)n1
InChIInChI=1S/C17H19ClN6O2/c1-10(8-25)12-7-19-17(18)22-16(12)21-13-6-4-5-11(14(13)26-3)15-20-9-24(2)23-15/h4-7,9-10,25H,8H2,1-3H3,(H,19,21,22)
InChIKeyTVEDBQMJFIBRLX-UHFFFAOYSA-N
XLogP2.77
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol?
The IUPAC name of 2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol (CID 176653431) is 2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol.
What is the SMILES notation for 2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol?
The canonical SMILES for 2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol is COc1c(Nc2nc(Cl)ncc2C(C)CO)cccc1-c1ncn(C)n1.
What is the InChIKey of 2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol?
The InChIKey is TVEDBQMJFIBRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O2/c1-10(8-25)12-7-19-17(18)22-16(12)21-13-6-4-5-11(14(13)26-3)15-20-9-24(2)23-15/h4-7,9-10,25H,8H2,1-3H3,(H,19,21,22).
What are the key properties of 2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol?
2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol has a molecular weight of 374.83 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol is sourced from PubChem (CID 176653431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).