1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol

C16H23F3N4O — CID 119035685

IUPAC1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
SMILESOC1(CNc2cc(N3CCCC3)ncn2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H23F3N4O/c17-16(18,19)12-4-3-5-15(24,9-12)10-20-13-8-14(22-11-21-13)23-6-1-2-7-23/h8,11-12,24H,1-7,9-10H2,(H,20,21,22)
InChIKeyXDUHDBZRTFMWRB-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.97
Rot. Bonds4

About 1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol

1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol (PubChem CID 119035685) has the molecular formula C16H23F3N4O and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
PubChem CID119035685
Molecular FormulaC16H23F3N4O
Molecular Weight344.38 g/mol
Exact Mass344.18
IUPAC Name1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
SMILESOC1(CNc2cc(N3CCCC3)ncn2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H23F3N4O/c17-16(18,19)12-4-3-5-15(24,9-12)10-20-13-8-14(22-11-21-13)23-6-1-2-7-23/h8,11-12,24H,1-7,9-10H2,(H,20,21,22)
InChIKeyXDUHDBZRTFMWRB-UHFFFAOYSA-N
XLogP2.97
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol?
The IUPAC name of 1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol (CID 119035685) is 1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol.
What is the SMILES notation for 1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol?
The canonical SMILES for 1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol is OC1(CNc2cc(N3CCCC3)ncn2)CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol?
The InChIKey is XDUHDBZRTFMWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O/c17-16(18,19)12-4-3-5-15(24,9-12)10-20-13-8-14(22-11-21-13)23-6-1-2-7-23/h8,11-12,24H,1-7,9-10H2,(H,20,21,22).
What are the key properties of 1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol?
1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol has a molecular weight of 344.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol is sourced from PubChem (CID 119035685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).