[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone

C18H23N5O2 — CID 97475948

IUPAC[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1Cc2cncn2C[C@H](COCC2CCC2)C1
InChIInChI=1S/C18H23N5O2/c24-18(17-4-5-19-12-21-17)22-7-15(11-25-10-14-2-1-3-14)8-23-13-20-6-16(23)9-22/h4-6,12-15H,1-3,7-11H2/t15-/m1/s1
InChIKeyDGHHEFOMOBQCAV-OAHLLOKOSA-N
MW341.41 g/mol
LogP1.76
Rot. Bonds5

About [(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone

[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone (PubChem CID 97475948) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone
PubChem CID97475948
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1Cc2cncn2C[C@H](COCC2CCC2)C1
InChIInChI=1S/C18H23N5O2/c24-18(17-4-5-19-12-21-17)22-7-15(11-25-10-14-2-1-3-14)8-23-13-20-6-16(23)9-22/h4-6,12-15H,1-3,7-11H2/t15-/m1/s1
InChIKeyDGHHEFOMOBQCAV-OAHLLOKOSA-N
XLogP1.76
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 53602022
(2-Methylpyrimidin-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 53608900
N,N-diethyl-2-propan-2-ylimidazo[1,2-a]pyrimidine-7-carboxamide
CID 89954351
2-imidazol-1-yl-N-[3-(2-methoxyethoxy)cyclobutyl]pyrimidine-4-carboxamide
CID 156885778
2-imidazol-1-yl-N-[3-(2-methoxyethoxy)cyclobutyl]pyrimidine-4-carboxamide;molecular hydrogen
CID 156885977
N-{(3S,4R)-4-[(dimethylamino)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}-4-pyrimidinecarboxamide
CID 91923198
[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrazol-3-yl)methanone
CID 97475809
[(6R)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrazol-3-yl)methanone
CID 97475810
[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone
CID 97475858
[(6R)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone
CID 97475859
[(6R)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone
CID 97475949
[(6R)-6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone
CID 97482679

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone (CID 97475948) is [(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone is O=C(c1ccncn1)N1Cc2cncn2C[C@H](COCC2CCC2)C1.
What is the InChIKey of [(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone?
The InChIKey is DGHHEFOMOBQCAV-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N5O2/c24-18(17-4-5-19-12-21-17)22-7-15(11-25-10-14-2-1-3-14)8-23-13-20-6-16(23)9-22/h4-6,12-15H,1-3,7-11H2/t15-/m1/s1.
What are the key properties of [(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone?
[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone has a molecular weight of 341.41 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 97475948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).