2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol

C12H22N6O — CID 107226786

IUPAC2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol
SMILESCNc1cc(N2CCCN(CCO)CC2)nc(N)n1
InChIInChI=1S/C12H22N6O/c1-14-10-9-11(16-12(13)15-10)18-4-2-3-17(5-6-18)7-8-19/h9,19H,2-8H2,1H3,(H3,13,14,15,16)
InChIKeyPZGFQIBRWINLIB-UHFFFAOYSA-N
MW266.35 g/mol
LogP-0.40
Rot. Bonds4

About 2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol

2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107226786) has the molecular formula C12H22N6O and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol
PubChem CID107226786
Molecular FormulaC12H22N6O
Molecular Weight266.35 g/mol
Exact Mass266.19
IUPAC Name2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol
SMILESCNc1cc(N2CCCN(CCO)CC2)nc(N)n1
InChIInChI=1S/C12H22N6O/c1-14-10-9-11(16-12(13)15-10)18-4-2-3-17(5-6-18)7-8-19/h9,19H,2-8H2,1H3,(H3,13,14,15,16)
InChIKeyPZGFQIBRWINLIB-UHFFFAOYSA-N
XLogP-0.40
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2-amino-6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanol
CID 113268082
[(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 72925475
4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887789
4-N-methyl-6-thiomorpholin-4-ylpyrimidine-2,4-diamine
CID 80765741
4-N-methyl-6-morpholin-4-ylpyrimidine-2,4-diamine
CID 80767642
2-[(2-amino-6-piperidin-1-ylpyrimidin-4-yl)amino]ethanol
CID 22613293
4-hydrazinyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
CID 80932163
2-[4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 80780137
2-[4-(6-hydrazinylpyrazin-2-yl)-1,4-diazepan-1-yl]ethanol
CID 107226836
2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile
CID 107224069
2-[4-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 80779556
[(2R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 122491334

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol (CID 107226786) is 2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol is CNc1cc(N2CCCN(CCO)CC2)nc(N)n1.
What is the InChIKey of 2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is PZGFQIBRWINLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O/c1-14-10-9-11(16-12(13)15-10)18-4-2-3-17(5-6-18)7-8-19/h9,19H,2-8H2,1H3,(H3,13,14,15,16).
What are the key properties of 2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol?
2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 266.35 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107226786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).