1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol

C15H25BrN4O — CID 80828340

IUPAC1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
SMILESCCCNc1ncc(Br)c(NCC2(O)CCCCCC2)n1
InChIInChI=1S/C15H25BrN4O/c1-2-9-17-14-18-10-12(16)13(20-14)19-11-15(21)7-5-3-4-6-8-15/h10,21H,2-9,11H2,1H3,(H2,17,18,19,20)
InChIKeyOVWBOKSSELCNBB-UHFFFAOYSA-N
MW357.30 g/mol
LogP3.56
Rot. Bonds6

About 1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol

1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol (PubChem CID 80828340) has the molecular formula C15H25BrN4O and a molecular weight of 357.30 g/mol. Its IUPAC name is 1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
PubChem CID80828340
Molecular FormulaC15H25BrN4O
Molecular Weight357.30 g/mol
Exact Mass356.12
IUPAC Name1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
SMILESCCCNc1ncc(Br)c(NCC2(O)CCCCCC2)n1
InChIInChI=1S/C15H25BrN4O/c1-2-9-17-14-18-10-12(16)13(20-14)19-11-15(21)7-5-3-4-6-8-15/h10,21H,2-9,11H2,1H3,(H2,17,18,19,20)
InChIKeyOVWBOKSSELCNBB-UHFFFAOYSA-N
XLogP3.56
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
CID 80842921
5-bromo-4-N-tert-butyl-2-N-propylpyrimidine-2,4-diamine
CID 80768856
5-bromo-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80769891
1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 80842338
5-bromo-4-N-cyclobutyl-2-N-propylpyrimidine-2,4-diamine
CID 80826452
[1-[[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 103968689
5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565375
1-[[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 80915223
5-bromo-2-N-ethyl-4-N-[(1-ethylcyclobutyl)methyl]pyrimidine-2,4-diamine
CID 114110032
5-bromo-4-N-(2,3-dimethylbutyl)-2-N-propylpyrimidine-2,4-diamine
CID 80845273
4-(azocan-1-yl)-5-bromo-N-propylpyrimidin-2-amine
CID 80764338
2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
CID 80843445

Frequently Asked Questions

What is the IUPAC name of 1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol (CID 80828340) is 1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol is CCCNc1ncc(Br)c(NCC2(O)CCCCCC2)n1.
What is the InChIKey of 1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The InChIKey is OVWBOKSSELCNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN4O/c1-2-9-17-14-18-10-12(16)13(20-14)19-11-15(21)7-5-3-4-6-8-15/h10,21H,2-9,11H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol has a molecular weight of 357.30 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 80828340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).