1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol

C14H22N8O — CID 86284986

IUPAC1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol
SMILESCNc1cc(N2CCN(Cc3ncc[nH]3)CC(O)C2)nc(N)n1
InChIInChI=1S/C14H22N8O/c1-16-11-6-13(20-14(15)19-11)22-5-4-21(7-10(23)8-22)9-12-17-2-3-18-12/h2-3,6,10,23H,4-5,7-9H2,1H3,(H,17,18)(H3,15,16,19,20)
InChIKeyLSHUSONUPXNOAA-UHFFFAOYSA-N
MW318.38 g/mol
LogP-0.49
Rot. Bonds4

About 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol

1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol (PubChem CID 86284986) has the molecular formula C14H22N8O and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol
PubChem CID86284986
Molecular FormulaC14H22N8O
Molecular Weight318.38 g/mol
Exact Mass318.19
IUPAC Name1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol
SMILESCNc1cc(N2CCN(Cc3ncc[nH]3)CC(O)C2)nc(N)n1
InChIInChI=1S/C14H22N8O/c1-16-11-6-13(20-14(15)19-11)22-5-4-21(7-10(23)8-22)9-12-17-2-3-18-12/h2-3,6,10,23H,4-5,7-9H2,1H3,(H,17,18)(H3,15,16,19,20)
InChIKeyLSHUSONUPXNOAA-UHFFFAOYSA-N
XLogP-0.49
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-Hydroxyethyl-[2-(2-propylimidazol-1-yl)pyrimidin-4-yl]amino]ethanol
CID 172449665
2-[[4-(2-Ethylimidazol-1-yl)pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
CID 172458283
2-[[2-(2-Ethylimidazol-1-yl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol
CID 172461149
2-[2-Hydroxyethyl-[2-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethanol
CID 172465795
2-[2-Hydroxyethyl-[4-(2-methylimidazol-1-yl)pyrimidin-2-yl]amino]ethanol
CID 172467152
(6S)-1-(4-aminopyrimidin-2-yl)-4-[(3-cyclopropylimidazol-4-yl)methyl]-1,4-diazepan-6-ol
CID 97844674
(3S)-1-[2-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 171359366
1-(1-methyl-1H-imidazol-2-yl)-2-{[2-(methylthio)-4-pyrimidinyl]amino}ethanol
CID 45211383
1-{2-[(1H-Imidazol-2-ylmethyl)(methyl)amino]pyrimidin-4-YL}pyrrolidin-3-OL
CID 50963891
1-(2-{[2-(1H-Imidazol-2-YL)ethyl]amino}pyrimidin-4-YL)piperidin-4-OL
CID 50964902
2-imidazol-1-yl-N-(2-methoxyethyl)pyrimidin-4-amine
CID 22402367
1-[4-[2-(Dimethylamino)ethylamino]pyrimidin-2-yl]pyrrolidin-3-ol
CID 66903092

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol?
The IUPAC name of 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol (CID 86284986) is 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol.
What is the SMILES notation for 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol?
The canonical SMILES for 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol is CNc1cc(N2CCN(Cc3ncc[nH]3)CC(O)C2)nc(N)n1.
What is the InChIKey of 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol?
The InChIKey is LSHUSONUPXNOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N8O/c1-16-11-6-13(20-14(15)19-11)22-5-4-21(7-10(23)8-22)9-12-17-2-3-18-12/h2-3,6,10,23H,4-5,7-9H2,1H3,(H,17,18)(H3,15,16,19,20).
What are the key properties of 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol?
1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol has a molecular weight of 318.38 g/mol, XLogP of -0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol is sourced from PubChem (CID 86284986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).