(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone

C16H19N3O2S — CID 97404893

IUPAC(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone
SMILESCC(C)Oc1ncnc2c1CCN(C(=O)c1cccs1)CC2
InChIInChI=1S/C16H19N3O2S/c1-11(2)21-15-12-5-7-19(8-6-13(12)17-10-18-15)16(20)14-4-3-9-22-14/h3-4,9-11H,5-8H2,1-2H3
InChIKeyFMTPXWXFJOIGQR-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.57
Rot. Bonds3

About (4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone

(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone (PubChem CID 97404893) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is (4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone
PubChem CID97404893
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone
SMILESCC(C)Oc1ncnc2c1CCN(C(=O)c1cccs1)CC2
InChIInChI=1S/C16H19N3O2S/c1-11(2)21-15-12-5-7-19(8-6-13(12)17-10-18-15)16(20)14-4-3-9-22-14/h3-4,9-11H,5-8H2,1-2H3
InChIKeyFMTPXWXFJOIGQR-UHFFFAOYSA-N
XLogP2.57
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone with MolForge

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Related Compounds

[4-[[(2S)-1-methoxypropan-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-2-ylmethanone
CID 95871179
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
[4-(2-methyl-6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 42473390
[4-(2-hydroxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 82120170
[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 119065113
(2,4-diamino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-thiophen-2-ylmethanone
CID 137381673
(2R)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 28705160
[(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 95111509
(4-methoxyphenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 717242
1-(thiophene-2-carbonyl)pyrrolidin-3-one
CID 112536071
ethane;piperazin-1-yl(thiophen-2-yl)methanone
CID 142187928
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone?
The IUPAC name of (4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone (CID 97404893) is (4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone is CC(C)Oc1ncnc2c1CCN(C(=O)c1cccs1)CC2.
What is the InChIKey of (4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone?
The InChIKey is FMTPXWXFJOIGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11(2)21-15-12-5-7-19(8-6-13(12)17-10-18-15)16(20)14-4-3-9-22-14/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of (4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone?
(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone has a molecular weight of 317.41 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 97404893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).