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

C12H18ClN3O — CID 65122552

IUPAC1-[[(2-chloropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
SMILESOC1(CNc2ccnc(Cl)n2)CCCCCC1
InChIInChI=1S/C12H18ClN3O/c13-11-14-8-5-10(16-11)15-9-12(17)6-3-1-2-4-7-12/h5,8,17H,1-4,6-7,9H2,(H,14,15,16)
InChIKeyNMAZTRQEJWLCRJ-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.63
Rot. Bonds3

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

1-[[(2-chloropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol (PubChem CID 65122552) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-[[(2-chloropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[(2-chloropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
PubChem CID65122552
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name1-[[(2-chloropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
SMILESOC1(CNc2ccnc(Cl)n2)CCCCCC1
InChIInChI=1S/C12H18ClN3O/c13-11-14-8-5-10(16-11)15-9-12(17)6-3-1-2-4-7-12/h5,8,17H,1-4,6-7,9H2,(H,14,15,16)
InChIKeyNMAZTRQEJWLCRJ-UHFFFAOYSA-N
XLogP2.63
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(2-chloropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol with MolForge

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Related Compounds

(3R*,4R*)-3-cyclobutyl-4-methyl-1-[4-(methylamino)-2-pyrimidinyl]-3-pyrrolidinol
CID 72912051
[2-[(2-Methylpyrimidin-4-yl)amino]cycloheptyl]methanol
CID 75495068
1-[[(4-Pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol
CID 99774265
1-((2-Chloro-5-fluoropyrimidin-4-ylamino)methyl)cyclohexanol
CID 79075802
1-[[(2-Chloro-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol
CID 79076102
1-[[(2-Chloro-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
CID 79076203
1-[[[5-Fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
CID 80827812
1-[[[5-Fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
CID 80842447
1-[[(2-Amino-5-fluoropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
CID 80842541
1-[[[2-(Ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
CID 80843595
1-[[(5-Fluoro-2-hydrazinylpyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
CID 80930821
1-[[[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
CID 106767948

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-chloropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[(2-chloropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol (CID 65122552) is 1-[[(2-chloropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[(2-chloropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[(2-chloropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol is OC1(CNc2ccnc(Cl)n2)CCCCCC1.
What is the InChIKey of 1-[[(2-chloropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol?
The InChIKey is NMAZTRQEJWLCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c13-11-14-8-5-10(16-11)15-9-12(17)6-3-1-2-4-7-12/h5,8,17H,1-4,6-7,9H2,(H,14,15,16).
What are the key properties of 1-[[(2-chloropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol?
1-[[(2-chloropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol has a molecular weight of 255.75 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-chloropyrimidin-4-yl)amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 65122552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).