1-[[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol

C16H26N4O — CID 99774265

IUPAC1-[[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol
SMILESOC1(CNc2nccc(N3CCCC3)n2)CCCCCC1
InChIInChI=1S/C16H26N4O/c21-16(8-3-1-2-4-9-16)13-18-15-17-10-7-14(19-15)20-11-5-6-12-20/h7,10,21H,1-6,8-9,11-13H2,(H,17,18,19)
InChIKeyYZMYSHABIJEIRK-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.57
Rot. Bonds4

About 1-[[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol

1-[[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol (PubChem CID 99774265) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol
PubChem CID99774265
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1-[[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol
SMILESOC1(CNc2nccc(N3CCCC3)n2)CCCCCC1
InChIInChI=1S/C16H26N4O/c21-16(8-3-1-2-4-9-16)13-18-15-17-10-7-14(19-15)20-11-5-6-12-20/h7,10,21H,1-6,8-9,11-13H2,(H,17,18,19)
InChIKeyYZMYSHABIJEIRK-UHFFFAOYSA-N
XLogP2.57
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol (CID 99774265) is 1-[[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol is OC1(CNc2nccc(N3CCCC3)n2)CCCCCC1.
What is the InChIKey of 1-[[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol?
The InChIKey is YZMYSHABIJEIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c21-16(8-3-1-2-4-9-16)13-18-15-17-10-7-14(19-15)20-11-5-6-12-20/h7,10,21H,1-6,8-9,11-13H2,(H,17,18,19).
What are the key properties of 1-[[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol?
1-[[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol has a molecular weight of 290.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 99774265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).