2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole

C14H18N4S — CID 97381262

IUPAC2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
SMILESCCc1ncnc2c1CCN(Cc1nccs1)CC2
InChIInChI=1S/C14H18N4S/c1-2-12-11-3-6-18(9-14-15-5-8-19-14)7-4-13(11)17-10-16-12/h5,8,10H,2-4,6-7,9H2,1H3
InChIKeyPJXODESQGAUWAL-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.10
Rot. Bonds3

About 2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole

2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole (PubChem CID 97381262) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
PubChem CID97381262
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
SMILESCCc1ncnc2c1CCN(Cc1nccs1)CC2
InChIInChI=1S/C14H18N4S/c1-2-12-11-3-6-18(9-14-15-5-8-19-14)7-4-13(11)17-10-16-12/h5,8,10H,2-4,6-7,9H2,1H3
InChIKeyPJXODESQGAUWAL-UHFFFAOYSA-N
XLogP2.10
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole with MolForge

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Related Compounds

7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 56909323
7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56882870
2-methyl-4-(1,4-oxazepan-4-yl)-7-(1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56887638
N-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97381450
4-[4-Methyl-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine
CID 97515867
2-[(4-Methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
CID 97515927
2-Methyl-4-[(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
CID 97515932
4-[(4-Cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-2-methyl-1,3-thiazole
CID 97516047
N,N-dimethyl-7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97516349
N-ethyl-N-methyl-7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97516756
2-[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole
CID 53540107
N~4~-methyl-N~4~-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 72881580

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole (CID 97381262) is 2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole is CCc1ncnc2c1CCN(Cc1nccs1)CC2.
What is the InChIKey of 2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole?
The InChIKey is PJXODESQGAUWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-2-12-11-3-6-18(9-14-15-5-8-19-14)7-4-13(11)17-10-16-12/h5,8,10H,2-4,6-7,9H2,1H3.
What are the key properties of 2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole?
2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole has a molecular weight of 274.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 97381262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).