(6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

C18H26N6O — CID 97389197

IUPAC(6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1cnc(N2Cc3nccn3C[C@H](COCCN3CCCC3)C2)nc1
InChIInChI=1S/C18H26N6O/c1-2-8-22(7-1)10-11-25-15-16-12-23-9-6-19-17(23)14-24(13-16)18-20-4-3-5-21-18/h3-6,9,16H,1-2,7-8,10-15H2/t16-/m0/s1
InChIKeySWMTXRRBYLUWHA-INIZCTEOSA-N
MW342.45 g/mol
LogP1.42
Rot. Bonds6

About (6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

(6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 97389197) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is (6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID97389197
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name(6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1cnc(N2Cc3nccn3C[C@H](COCCN3CCCC3)C2)nc1
InChIInChI=1S/C18H26N6O/c1-2-8-22(7-1)10-11-25-15-16-12-23-9-6-19-17(23)14-24(13-16)18-20-4-3-5-21-18/h3-6,9,16H,1-2,7-8,10-15H2/t16-/m0/s1
InChIKeySWMTXRRBYLUWHA-INIZCTEOSA-N
XLogP1.42
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(1-Methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399490
(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97409918
(3S)-1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 95716868
4-[[(6R)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine
CID 97462942
4-[[(6S)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine
CID 97462943
4-[[8-(5-Fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine
CID 131649655
10-(5-Fluoropyrimidin-2-yl)-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane
CID 134070746
8-Pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155866406
8-Pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131653423
N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine
CID 131660477
N-ethyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]ethanamine
CID 131661913
N,N-dimethyl-2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxy]acetamide
CID 134076021

Frequently Asked Questions

What is the IUPAC name of (6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of (6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 97389197) is (6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for (6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for (6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is c1cnc(N2Cc3nccn3C[C@H](COCCN3CCCC3)C2)nc1.
What is the InChIKey of (6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is SWMTXRRBYLUWHA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N6O/c1-2-8-22(7-1)10-11-25-15-16-12-23-9-6-19-17(23)14-24(13-16)18-20-4-3-5-21-18/h3-6,9,16H,1-2,7-8,10-15H2/t16-/m0/s1.
What are the key properties of (6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
(6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 342.45 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 97389197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).