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

C14H21N7O — CID 99977615

IUPAC(6R)-1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
SMILESCNc1ccnc(N2CCN(Cc3ncc[nH]3)C[C@@H](O)C2)n1
InChIInChI=1S/C14H21N7O/c1-15-12-2-3-18-14(19-12)21-7-6-20(8-11(22)9-21)10-13-16-4-5-17-13/h2-5,11,22H,6-10H2,1H3,(H,16,17)(H,15,18,19)/t11-/m1/s1
InChIKeyVPJUTQNRKJKVBR-LLVKDONJSA-N
MW303.37 g/mol
LogP-0.08
Rot. Bonds4

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

(6R)-1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol (PubChem CID 99977615) has the molecular formula C14H21N7O and a molecular weight of 303.37 g/mol. Its IUPAC name is (6R)-1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6R)-1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
PubChem CID99977615
Molecular FormulaC14H21N7O
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name(6R)-1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
SMILESCNc1ccnc(N2CCN(Cc3ncc[nH]3)C[C@@H](O)C2)n1
InChIInChI=1S/C14H21N7O/c1-15-12-2-3-18-14(19-12)21-7-6-20(8-11(22)9-21)10-13-16-4-5-17-13/h2-5,11,22H,6-10H2,1H3,(H,16,17)(H,15,18,19)/t11-/m1/s1
InChIKeyVPJUTQNRKJKVBR-LLVKDONJSA-N
XLogP-0.08
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[2-Hydroxyethyl-(2-imidazol-1-ylpyrimidin-4-yl)amino]ethanol
CID 172440763
2-[2-Hydroxyethyl-[4-(2-propylimidazol-1-yl)pyrimidin-2-yl]amino]ethanol
CID 172447972
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-[2-(2-propan-2-ylimidazol-1-yl)pyrimidin-4-yl]amino]ethanol
CID 172465951
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
2-[2-[[5-Fluoro-4-(methylamino)pyrimidin-2-yl]amino]imidazol-1-yl]ethanol
CID 126565160
5-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-4-morpholin-4-ylpyrimidin-2-amine
CID 50962154

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol?
The IUPAC name of (6R)-1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol (CID 99977615) is (6R)-1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol.
What is the SMILES notation for (6R)-1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol?
The canonical SMILES for (6R)-1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol is CNc1ccnc(N2CCN(Cc3ncc[nH]3)C[C@@H](O)C2)n1.
What is the InChIKey of (6R)-1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol?
The InChIKey is VPJUTQNRKJKVBR-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N7O/c1-15-12-2-3-18-14(19-12)21-7-6-20(8-11(22)9-21)10-13-16-4-5-17-13/h2-5,11,22H,6-10H2,1H3,(H,16,17)(H,15,18,19)/t11-/m1/s1.
What are the key properties of (6R)-1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol?
(6R)-1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol has a molecular weight of 303.37 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol is sourced from PubChem (CID 99977615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).