5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine

C9H12N6 — CID 139973901

IUPAC5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine
SMILESCc1ncc2c(n1)NCCCC2N=[N+]=[N-]
InChIInChI=1S/C9H12N6/c1-6-12-5-7-8(14-15-10)3-2-4-11-9(7)13-6/h5,8H,2-4H2,1H3,(H,11,12,13)
InChIKeyLVHKQPKBHOIXNR-UHFFFAOYSA-N
MW204.24 g/mol
LogP2.34
Rot. Bonds1

About 5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine

5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine (PubChem CID 139973901) has the molecular formula C9H12N6 and a molecular weight of 204.24 g/mol. Its IUPAC name is 5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine.

Molecular Properties

Compound Name5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine
PubChem CID139973901
Molecular FormulaC9H12N6
Molecular Weight204.24 g/mol
Exact Mass204.11
IUPAC Name5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine
SMILESCc1ncc2c(n1)NCCCC2N=[N+]=[N-]
InChIInChI=1S/C9H12N6/c1-6-12-5-7-8(14-15-10)3-2-4-11-9(7)13-6/h5,8H,2-4H2,1H3,(H,11,12,13)
InChIKeyLVHKQPKBHOIXNR-UHFFFAOYSA-N
XLogP2.34
TPSA86.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-5-amine
CID 131856365
2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine
CID 139973643
N-[4-(4-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-5-amine
CID 139973712
2-methyl-5-pyrimidin-2-yl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 121387131
(1R)-1-azido-2,3-dihydro-1H-indene
CID 89202215
N,2-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine
CID 62008486
5-(4-azidophenyl)-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
CID 71580527
2-methyl-5,6,7,8-tetrahydroquinazoline-5-carboxylic acid
CID 83861952
2-chloro-4-methyl-5-piperidin-2-ylpyrimidine
CID 115070172
4-(cyclopropylmethyl)-2-methylpyrimidine
CID 123281493
2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-5-ol
CID 82414595
(5-azido-5,6,7,8-tetrahydronaphthalen-1-yl)oxy-tert-butyl-diphenylsilane
CID 18367327

Frequently Asked Questions

What is the IUPAC name of 5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine?
The IUPAC name of 5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine (CID 139973901) is 5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine.
What is the SMILES notation for 5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine?
The canonical SMILES for 5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine is Cc1ncc2c(n1)NCCCC2N=[N+]=[N-].
What is the InChIKey of 5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine?
The InChIKey is LVHKQPKBHOIXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6/c1-6-12-5-7-8(14-15-10)3-2-4-11-9(7)13-6/h5,8H,2-4H2,1H3,(H,11,12,13).
What are the key properties of 5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine?
5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine has a molecular weight of 204.24 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine is sourced from PubChem (CID 139973901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).