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

C16H22N6 — CID 131653423

IUPAC8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1cnc(N2Cc3nccn3CC(CN3CCCC3)C2)nc1
InChIInChI=1S/C16H22N6/c1-2-8-20(7-1)10-14-11-21-9-6-17-15(21)13-22(12-14)16-18-4-3-5-19-16/h3-6,9,14H,1-2,7-8,10-13H2
InChIKeyVSQFUYHWIAAKII-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.41
Rot. Bonds3

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

8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 131653423) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is 8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID131653423
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1cnc(N2Cc3nccn3CC(CN3CCCC3)C2)nc1
InChIInChI=1S/C16H22N6/c1-2-8-20(7-1)10-14-11-21-9-6-17-15(21)13-22(12-14)16-18-4-3-5-19-16/h3-6,9,14H,1-2,7-8,10-13H2
InChIKeyVSQFUYHWIAAKII-UHFFFAOYSA-N
XLogP1.41
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(Pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidine
CID 134138572
Pyrimidine, 4-(1H-imidazol-1-yl)-2-(1-pyrrolidinyl)-, monohydrochloride
CID 3071755
Pyrimidine, 2-(1H-imidazol-1-yl)-4-(1-pyrrolidinyl)-, monohydrochloride
CID 3071757
N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,N',N'-trimethylpyrimidine-4,6-diamine
CID 50956142
2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyrimidine
CID 70756171
2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pyrimidine
CID 71691577
6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 98616956
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739232
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739688
4-(1H-Imidazol-1-YL)-6-(pyrrolidin-1-YL)pyrimidine
CID 10727416
1-[6-(1H-Imidazol-1-YL)pyrimidin-4-YL]azepane
CID 53015215
2-(2-Methyl-1H-imidazol-1-YL)pyrimidine
CID 11974107

Frequently Asked Questions

What is the IUPAC name of 8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 131653423) is 8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for 8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is c1cnc(N2Cc3nccn3CC(CN3CCCC3)C2)nc1.
What is the InChIKey of 8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is VSQFUYHWIAAKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6/c1-2-8-20(7-1)10-14-11-21-9-6-17-15(21)13-22(12-14)16-18-4-3-5-19-16/h3-6,9,14H,1-2,7-8,10-13H2.
What are the key properties of 8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 298.39 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 131653423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).