2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine

C15H17N5O2 — CID 139973643

IUPAC2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine
SMILESCc1ncc2c(n1)NCCCC2Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O2/c1-10-17-9-11-12(6-4-8-16-15(11)18-10)19-13-5-2-3-7-14(13)20(21)22/h2-3,5,7,9,12,19H,4,6,8H2,1H3,(H,16,17,18)
InChIKeySNZWWYUZXRAWEN-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.05
Rot. Bonds3

About 2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine

2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine (PubChem CID 139973643) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine.

Molecular Properties

Compound Name2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine
PubChem CID139973643
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine
SMILESCc1ncc2c(n1)NCCCC2Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O2/c1-10-17-9-11-12(6-4-8-16-15(11)18-10)19-13-5-2-3-7-14(13)20(21)22/h2-3,5,7,9,12,19H,4,6,8H2,1H3,(H,16,17,18)
InChIKeySNZWWYUZXRAWEN-UHFFFAOYSA-N
XLogP3.05
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-(2-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 7410620
3-[(3-nitro-4-pyridinyl)amino]piperidin-2-one
CID 62094517
2-methyl-5-morpholin-2-yl-N-(2-nitrophenyl)pyrimidin-4-amine
CID 174661046
3-[(8-nitroquinolin-5-yl)amino]piperidin-2-one
CID 62091958
5-azido-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine
CID 139973901
2-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448138
6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232229
N-(2-methyl-3-nitrophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
CID 102773148
2-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-5-amine
CID 131856365
5-nitro-6-[(2-oxopiperidin-3-yl)amino]pyridine-3-carbonitrile
CID 103471557
N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 43078427
N-(3-methylsulfanylcyclohexyl)-2-nitroaniline
CID 113237756

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine?
The IUPAC name of 2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine (CID 139973643) is 2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine.
What is the SMILES notation for 2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine?
The canonical SMILES for 2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine is Cc1ncc2c(n1)NCCCC2Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine?
The InChIKey is SNZWWYUZXRAWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-10-17-9-11-12(6-4-8-16-15(11)18-10)19-13-5-2-3-7-14(13)20(21)22/h2-3,5,7,9,12,19H,4,6,8H2,1H3,(H,16,17,18).
What are the key properties of 2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine?
2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine has a molecular weight of 299.33 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-nitrophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine is sourced from PubChem (CID 139973643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).