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

C12H21N5O — CID 10106208

IUPAC2-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol
SMILESCc1cc(N2CCCN(CCO)CC2)nc(N)n1
InChIInChI=1S/C12H21N5O/c1-10-9-11(15-12(13)14-10)17-4-2-3-16(5-6-17)7-8-18/h9,18H,2-8H2,1H3,(H2,13,14,15)
InChIKeyKOALMJBXKFHGCK-UHFFFAOYSA-N
MW251.33 g/mol
LogP-0.13
Rot. Bonds3

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

2-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol (PubChem CID 10106208) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol
PubChem CID10106208
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name2-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol
SMILESCc1cc(N2CCCN(CCO)CC2)nc(N)n1
InChIInChI=1S/C12H21N5O/c1-10-9-11(15-12(13)14-10)17-4-2-3-16(5-6-17)7-8-18/h9,18H,2-8H2,1H3,(H2,13,14,15)
InChIKeyKOALMJBXKFHGCK-UHFFFAOYSA-N
XLogP-0.13
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol (CID 10106208) is 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol is Cc1cc(N2CCCN(CCO)CC2)nc(N)n1.
What is the InChIKey of 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is KOALMJBXKFHGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-10-9-11(15-12(13)14-10)17-4-2-3-16(5-6-17)7-8-18/h9,18H,2-8H2,1H3,(H2,13,14,15).
What are the key properties of 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol?
2-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 251.33 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 10106208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).