[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone

C16H20N4O2 — CID 97381457

IUPAC[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone
SMILESCCN(C)c1ncnc2c1CCN(C(=O)c1ccco1)CC2
InChIInChI=1S/C16H20N4O2/c1-3-19(2)15-12-6-8-20(9-7-13(12)17-11-18-15)16(21)14-5-4-10-22-14/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyUITSIIZWGVEGKV-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.77
Rot. Bonds3

About [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone

[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone (PubChem CID 97381457) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone
PubChem CID97381457
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone
SMILESCCN(C)c1ncnc2c1CCN(C(=O)c1ccco1)CC2
InChIInChI=1S/C16H20N4O2/c1-3-19(2)15-12-6-8-20(9-7-13(12)17-11-18-15)16(21)14-5-4-10-22-14/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyUITSIIZWGVEGKV-UHFFFAOYSA-N
XLogP1.77
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155850173
[4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone
CID 97462108
furan-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 56916558
[4-[2-(diethylamino)pyrimidine-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 109262135
1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
CID 56909211
(4-cyclopropylidenepiperidin-1-yl)-(furan-2-yl)methanone
CID 121184150
[2-(diethylamino)pyrimidin-4-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 109310510
[4-[5-(diethylamino)pyridine-3-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 109238550
4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 34472481
azepan-1-yl(furan-2-yl)methanone
CID 5200992
furan-2-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone
CID 110872518
N-butyl-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-N-methylbenzamide
CID 109048336

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone (CID 97381457) is [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone is CCN(C)c1ncnc2c1CCN(C(=O)c1ccco1)CC2.
What is the InChIKey of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone?
The InChIKey is UITSIIZWGVEGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-3-19(2)15-12-6-8-20(9-7-13(12)17-11-18-15)16(21)14-5-4-10-22-14/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone?
[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone has a molecular weight of 300.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 97381457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).