2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde

C10H14N4O — CID 83862997

IUPAC2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde
SMILESCN1CCc2nc(N)nc(C=O)c2CC1
InChIInChI=1S/C10H14N4O/c1-14-4-2-7-8(3-5-14)12-10(11)13-9(7)6-15/h6H,2-5H2,1H3,(H2,11,12,13)
InChIKeyLTDGRSWBKKXLNF-UHFFFAOYSA-N
MW206.25 g/mol
LogP-0.10
Rot. Bonds1

About 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde

2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde (PubChem CID 83862997) has the molecular formula C10H14N4O and a molecular weight of 206.25 g/mol. Its IUPAC name is 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde.

Molecular Properties

Compound Name2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde
PubChem CID83862997
Molecular FormulaC10H14N4O
Molecular Weight206.25 g/mol
Exact Mass206.12
IUPAC Name2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde
SMILESCN1CCc2nc(N)nc(C=O)c2CC1
InChIInChI=1S/C10H14N4O/c1-14-4-2-7-8(3-5-14)12-10(11)13-9(7)6-15/h6H,2-5H2,1H3,(H2,11,12,13)
InChIKeyLTDGRSWBKKXLNF-UHFFFAOYSA-N
XLogP-0.10
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid
CID 83862914
2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde
CID 83862998
2-amino-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-4-carbaldehyde
CID 83862973
4-[(1S)-1-aminoethyl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 83859124
4-(2-aminoethyl)-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 83859127
2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136880720
1,6-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbaldehyde
CID 83863026
(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)methanamine
CID 83862863
6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carbaldehyde
CID 83862963
5-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbaldehyde
CID 83863028
6-methyl-2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde
CID 83871725
2-chloro-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136982066

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde?
The IUPAC name of 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde (CID 83862997) is 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde.
What is the SMILES notation for 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde?
The canonical SMILES for 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde is CN1CCc2nc(N)nc(C=O)c2CC1.
What is the InChIKey of 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde?
The InChIKey is LTDGRSWBKKXLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O/c1-14-4-2-7-8(3-5-14)12-10(11)13-9(7)6-15/h6H,2-5H2,1H3,(H2,11,12,13).
What are the key properties of 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde?
2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde has a molecular weight of 206.25 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde is sourced from PubChem (CID 83862997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).